Final Magnetic Moment0.007 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 / Atom0.945 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.945 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. |
Density12.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToN2 + Pt |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | -0.130 | 97.0 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | -0.112 | 297.2 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | -0.105 | 228.6 |
InSb (mp-20012) | <1 1 1> | <1 0 0> | -0.105 | 228.6 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | -0.087 | 129.3 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | -0.058 | 291.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | -0.054 | 228.6 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | -0.042 | 161.7 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | -0.016 | 342.9 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | -0.012 | 198.0 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | -0.008 | 114.3 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | -0.007 | 160.0 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | -0.006 | 198.0 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 1> | -0.005 | 277.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | -0.002 | 114.3 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.000 | 277.2 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.000 | 114.3 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.001 | 158.4 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.001 | 342.9 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.003 | 129.3 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 0.003 | 158.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.004 | 228.6 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.007 | 355.7 |
GaSe (mp-1943) | <1 1 1> | <1 1 1> | 0.014 | 118.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 0.019 | 277.2 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 1> | 0.019 | 277.2 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.020 | 158.4 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.023 | 114.3 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.024 | 129.3 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.024 | 205.8 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 0.024 | 158.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.024 | 228.6 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.025 | 158.4 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.026 | 365.8 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.029 | 114.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.030 | 205.8 |
Ge (mp-32) | <1 0 0> | <1 1 1> | 0.031 | 198.0 |
Te2W (mp-22693) | <1 1 1> | <1 1 0> | 0.032 | 226.3 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 1> | 0.040 | 277.2 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 0> | 0.041 | 258.7 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.043 | 182.9 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.044 | 258.7 |
GaTe (mp-542812) | <1 0 0> | <1 1 0> | 0.050 | 226.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.056 | 114.3 |
WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 0.058 | 205.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.059 | 342.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.059 | 114.3 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.060 | 291.0 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.062 | 182.9 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.066 | 137.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
170 | 203 | 203 | 0 | 0 | 0 |
203 | 170 | 203 | 0 | 0 | 0 |
203 | 203 | 170 | 0 | 0 | 0 |
0 | 0 | 0 | 6 | 0 | 0 |
0 | 0 | 0 | 0 | 6 | 0 |
0 | 0 | 0 | 0 | 0 | 6 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-19.3 | 10.5 | 10.5 | 0 | 0 | 0 |
10.5 | -19.3 | 10.5 | 0 | 0 | 0 |
10.5 | 10.5 | -19.3 | 0 | 0 | 0 |
0 | 0 | 0 | 178.8 | 0 | 0 |
0 | 0 | 0 | 0 | 178.8 | 0 |
0 | 0 | 0 | 0 | 0 | 178.8 |
Shear Modulus GV-3 GPa |
Bulk Modulus KV192 GPa |
Shear Modulus GR12 GPa |
Bulk Modulus KR192 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH192 GPa |
Elastic Anisotropy-6.39 |
Poisson's Ratio0.49 |
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 |
GdO (mp-7870) | 0.0000 | 0.211 | 2 |
BP (mp-1479) | 0.0000 | 0.000 | 2 |
CdSe (mp-2691) | 0.0000 | 0.000 | 2 |
MnS (mp-1783) | 0.0000 | 0.081 | 2 |
BeO (mp-1778) | 0.0000 | 0.007 | 2 |
Si (mp-149) | 0.0000 | 0.000 | 1 |
Sn (mp-117) | 0.0000 | 0.000 | 1 |
C (mp-66) | 0.0000 | 0.136 | 1 |
Ge (mp-32) | 0.0000 | 0.000 | 1 |
Se (mp-12771) | 0.0000 | 0.514 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pt N |
Final Energy/Atom-6.0666 eV |
Corrected Energy-12.1331 eV
-12.1331 eV = -12.1331 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)