Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom0.219 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.502 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density1.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeN + FeCO3 + CdCN2 + N2 + C |
Band Gap2.739 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 257.6 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 192.6 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 181.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 137.6 |
GaSe (mp-1943) | <1 0 0> | <0 1 1> | 137.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 171.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 257.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 257.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 257.6 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 171.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 181.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 257.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 257.6 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 181.5 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 257.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 257.6 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 215.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 257.6 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 257.6 |
C (mp-66) | <1 0 0> | <0 0 1> | 257.6 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 257.6 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 107.5 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 85.9 |
InSb (mp-20012) | <1 1 0> | <1 0 1> | 181.5 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 257.6 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 257.6 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 257.6 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 257.6 |
GaP (mp-2490) | <1 0 0> | <1 0 1> | 181.5 |
CdSe (mp-2691) | <1 0 0> | <1 1 0> | 192.6 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 1> | 181.5 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 257.6 |
PbSe (mp-2201) | <1 0 0> | <1 1 0> | 192.6 |
NaCl (mp-22862) | <1 1 0> | <1 0 1> | 181.5 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 85.9 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 171.7 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 257.6 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 159.9 |
C (mp-48) | <1 0 0> | <0 0 1> | 171.7 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 257.6 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 257.6 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 85.9 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 159.9 |
ZnO (mp-2133) | <1 0 1> | <0 1 0> | 215.0 |
ZnO (mp-2133) | <1 1 0> | <1 0 1> | 181.5 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 257.6 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 1> | 181.5 |
GaSb (mp-1156) | <1 0 0> | <1 1 0> | 192.6 |
SiC (mp-8062) | <1 0 0> | <1 1 0> | 192.6 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 85.9 |
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Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Cd Fe_pv C N O |
Final Energy/Atom-7.2626 eV |
Corrected Energy-427.1438 eV
Uncorrected energy = -406.7078 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Composition-based energy adjustment (-0.361 eV/atom x 24.0 atoms) = -8.6640 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Corrected energy = -427.1438 eV
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)