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 / Atom0.000 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.002 | 187.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.002 | 229.5 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.002 | 306.0 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.003 | 44.2 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.003 | 187.4 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.003 | 229.5 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.004 | 220.9 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.004 | 76.5 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.006 | 76.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.007 | 306.0 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.007 | 309.2 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.008 | 44.2 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.008 | 62.5 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.008 | 76.5 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.008 | 176.7 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.011 | 220.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.012 | 187.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.012 | 229.5 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.013 | 44.2 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.014 | 62.5 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.014 | 76.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.015 | 353.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.017 | 76.5 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.022 | 220.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.023 | 187.4 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.030 | 187.4 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.042 | 220.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.044 | 249.9 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.050 | 309.2 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.050 | 309.2 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.054 | 176.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.062 | 124.9 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.078 | 353.4 |
ZnO (mp-2133) | <0 0 1> | <1 1 0> | 0.087 | 187.4 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.091 | 309.2 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.092 | 353.4 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 0.094 | 229.5 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.100 | 220.9 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.112 | 353.4 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.116 | 88.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.121 | 124.9 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.122 | 353.4 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.123 | 187.4 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.129 | 124.9 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.130 | 62.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.136 | 220.9 |
GaTe (mp-542812) | <1 0 0> | <1 1 0> | 0.137 | 312.3 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.138 | 220.9 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.143 | 187.4 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.144 | 353.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
59 | 28 | 28 | 0 | 0 | 0 |
28 | 59 | 28 | 0 | 0 | 0 |
28 | 28 | 59 | 0 | 0 | 0 |
0 | 0 | 0 | 26 | 0 | 0 |
0 | 0 | 0 | 0 | 26 | 0 |
0 | 0 | 0 | 0 | 0 | 26 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
24.3 | -7.8 | -7.8 | 0 | 0 | 0 |
-7.8 | 24.3 | -7.8 | 0 | 0 | 0 |
-7.8 | -7.8 | 24.3 | 0 | 0 | 0 |
0 | 0 | 0 | 38.2 | 0 | 0 |
0 | 0 | 0 | 0 | 38.2 | 0 |
0 | 0 | 0 | 0 | 0 | 38.2 |
Shear Modulus GV22 GPa |
Bulk Modulus KV38 GPa |
Shear Modulus GR21 GPa |
Bulk Modulus KR38 GPa |
Shear Modulus GVRH21 GPa |
Bulk Modulus KVRH38 GPa |
Elastic Anisotropy0.33 |
Poisson's Ratio0.27 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -4.010 | 36.868 | 2.001 | 7.491 | |||
pack_evans_james | -4.010 | 36.871 | 0.221 | 3.833 | |||
vinet | -4.011 | 36.838 | 2.046 | 5.890 | |||
tait | -4.010 | 36.840 | 0.224 | 5.995 | |||
birch_euler | -4.010 | 36.860 | 0.251 | 0.857 | |||
pourier_tarantola | -4.012 | 36.825 | 0.039 | 2.897 | |||
birch_lagrange | -4.017 | 36.851 | 0.147 | 6.450 | |||
murnaghan | -4.009 | 36.915 | 0.216 | 3.674 |
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 |
InAs (mp-20305) | 0.0000 | 0.000 | 2 |
MoN (mp-13034) | 0.0000 | 0.325 | 2 |
HgSe (mp-820) | 0.0000 | 0.000 | 2 |
CdTe (mp-406) | 0.0000 | 0.000 | 2 |
MnSe (mp-2293) | 0.0000 | 0.004 | 2 |
O2 (mp-1057818) | 0.0000 | 1.882 | 1 |
Si (mp-149) | 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: Sn_d |
Final Energy/Atom-3.9923 eV |
Corrected Energy-7.9846 eV
Uncorrected energy = -7.9846 eV
Corrected energy = -7.9846 eV
|
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)