MatCraft uses standard units from computational materials science:
| Property | Unit | Notes | |—————|———|———-| | Band gap | eV (electron volts) | 1 eV = 1.602 x 10^-19 J | | Formation energy | eV/atom | Energy per atom | | Energy above hull | eV/atom | Stability metric | | Density | g/cm3 | Mass density | | Volume | A3 (cubic Angstroms) | Unit cell volume; 1 A = 10^-10 m | | Lattice parameters | A (Angstroms) | a, b, c lengths | | Lattice angles | degrees | alpha, beta, gamma | | Bulk modulus | GPa | Resistance to compression | | Elastic constants | GPa | Stiffness tensor components |
All energies are referenced to 0 K (zero Kelvin) and zero pressure unless otherwise noted. DFT calculations are performed at the athermal limit (T=0 with no zero-point energy).