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XRD Simulation

GET /electronic/xrd/{mp_id} to retrieve simulated powder X-ray diffraction patterns.

Apr 10, 20264 min read
api
xrd
diffraction
get

XRD Simulation

Retrieve simulated powder X-ray diffraction (XRD) patterns computed from crystal structure data.

Endpoint

GET /api/electronic/xrd/{mp_id}

Path Parameters

| Parameter | Type | Description | |—————-|———|——————-| | mp_id | string | Material identifier (e.g., "mp-149") |

Query Parameters

| Parameter | Type | Default | Description | |—————-|———|————-|——————-| | radiation | string | "CuKa" | X-ray source: CuKa, MoKa, CoKa | | two_theta_min | float | 10.0 | Minimum 2-theta angle (degrees) | | two_theta_max | float | 90.0 | Maximum 2-theta angle (degrees) |

Example Request

bash
curl "https://api.matcraft.ai/api/v1/electronic/xrd/mp-149?radiation=CuKa&two_theta_min=10&two_theta_max=80"

Example Response

json
{
  "data": {
    "material_id": "mp-149",
    "formula": "Si",
    "radiation": "CuKa",
    "wavelength": 1.5406,
    "pattern": {
      "two_theta": [10.0, 10.05, 10.1, ..., 80.0],
      "intensity": [0.0, 0.0, 0.0, ..., 0.0]
    },
    "peaks": [
      { "two_theta": 28.44, "intensity": 100.0, "hkl": "111", "d_spacing": 3.135 },
      { "two_theta": 47.30, "intensity": 55.2, "hkl": "220", "d_spacing": 1.920 },
      { "two_theta": 56.12, "intensity": 30.1, "hkl": "311", "d_spacing": 1.637 }
    ],
    "n_peaks": 8
  }
}

Response Fields

| Field | Type | Description | |———-|———|——————-| | wavelength | float | X-ray wavelength in Angstroms | | pattern.two_theta | float[] | Full diffraction pattern x-axis (degrees) | | pattern.intensity | float[] | Full pattern y-axis (relative intensity, 0-100) | | peaks | array | Identified peak positions with Miller indices | | peaks[].two_theta | float | Peak position in degrees | | peaks[].intensity | float | Relative peak intensity | | peaks[].hkl | string | Miller index label | | peaks[].d_spacing | float | Interplanar spacing in Angstroms |

Radiation Sources

| Name | Wavelength (A) | |———|———————-| | CuKa | 1.5406 | | MoKa | 0.7107 | | CoKa | 1.7890 |

Notes

  • Patterns are computed using kinematic diffraction theory (no absorption or extinction corrections)
  • Peak broadening uses a default pseudo-Voigt profile with FWHM of 0.1 degrees
  • Intensity includes the Lorentz-polarization factor and multiplicity
  • Available for all materials regardless of data source