Final Magnetic Moment0.001 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 / Atom0.480 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.480 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. |
Density13.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToOs + N2 |
Band Gap0.000 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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
Crystal Systemcubic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 1 1> | 36.7 |
C (mp-48) | <1 0 0> | <1 0 0> | 232.8 |
C (mp-48) | <1 0 1> | <1 0 0> | 317.5 |
C (mp-48) | <1 1 0> | <1 1 0> | 269.4 |
C (mp-48) | <1 1 1> | <1 1 0> | 299.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 127.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 119.7 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 110.0 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 269.4 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 256.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 239.5 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 183.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 89.8 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 146.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 169.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 89.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 190.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 329.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 275.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 169.3 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 239.5 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 21.2 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 119.7 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 127.0 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 169.3 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 148.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 105.8 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 239.5 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 269.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 146.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 329.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 269.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 232.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 329.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 42.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 59.9 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 211.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 183.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 89.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 190.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 329.3 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 256.6 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 105.8 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 179.6 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 209.5 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 275.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 317.5 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 317.5 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 190.5 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 329.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
242 | 286 | 286 | 0 | 0 | 0 |
286 | 242 | 286 | 0 | 0 | 0 |
286 | 286 | 242 | 0 | 0 | 0 |
0 | 0 | 0 | 102 | 0 | 0 |
0 | 0 | 0 | 0 | 102 | 0 |
0 | 0 | 0 | 0 | 0 | 102 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-14.8 | 8 | 8 | 0 | 0 | 0 |
8 | -14.8 | 8 | 0 | 0 | 0 |
8 | 8 | -14.8 | 0 | 0 | 0 |
0 | 0 | 0 | 9.8 | 0 | 0 |
0 | 0 | 0 | 0 | 9.8 | 0 |
0 | 0 | 0 | 0 | 0 | 9.8 |
Shear Modulus GV52 GPa |
Bulk Modulus KV271 GPa |
Shear Modulus GR-81 GPa |
Bulk Modulus KR271 GPa |
Shear Modulus GVRH-14 GPa |
Bulk Modulus KVRH271 GPa |
Elastic Anisotropy-8.23 |
Poisson's Ratio0.53 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn3CrS4 (mp-1080726) | 0.0175 | 0.324 | 3 |
Zn3CrSe4 (mp-1095028) | 0.0124 | 0.123 | 3 |
Zn3CrTe4 (mp-1087545) | 0.0105 | 0.115 | 3 |
CdSnSb2 (mp-10063) | 0.0250 | 0.000 | 3 |
GaCuS2 (mp-5238) | 0.0192 | 0.000 | 3 |
FeCu2GeS4 (mp-917359) | 0.0383 | 0.185 | 4 |
CoCu2GeS4 (mp-6498) | 0.0382 | 0.055 | 4 |
CoCu2GeS4 (mp-560428) | 0.0476 | 0.055 | 4 |
FeCu2GeS4 (mp-22053) | 0.0260 | 0.185 | 4 |
FeCu2GeSe4 (mp-1087471) | 0.0871 | 0.035 | 4 |
MnN (mp-1009130) | 0.0000 | 0.000 | 2 |
AuN (mp-1008558) | 0.0000 | 1.529 | 2 |
ScSi (mp-1009752) | 0.0000 | 1.330 | 2 |
AlBi (mp-1018132) | 0.0000 | 0.089 | 2 |
AgC (mp-1008912) | 0.0000 | 2.258 | 2 |
O2 (mp-1057818) | 0.0000 | 1.882 | 1 |
Si (mp-149) | 0.0000 | 0.000 | 1 |
Sn (mp-117) | 0.0000 | 0.000 | 1 |
C (mp-66) | 0.0000 | 0.136 | 1 |
Se (mp-12771) | 0.0000 | 0.514 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Os_pv N |
Final Energy/Atom-9.1096 eV |
Corrected Energy-18.2191 eV
-18.2191 eV = -18.2191 eV (uncorrected energy)
|
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)