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. |
Density5.04 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] |
---|---|---|---|---|
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.000 | 281.8 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.000 | 166.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.009 | 33.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.010 | 47.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.010 | 33.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.011 | 47.0 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.011 | 57.5 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 0.012 | 232.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.013 | 93.9 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.014 | 66.4 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.015 | 93.9 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.016 | 230.1 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.021 | 140.9 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.023 | 187.9 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 0.023 | 265.7 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.023 | 230.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.026 | 33.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.029 | 47.0 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.029 | 57.5 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.033 | 187.9 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.033 | 230.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.034 | 166.1 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 0.046 | 232.5 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.046 | 57.5 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.052 | 57.5 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.052 | 93.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.054 | 140.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.063 | 265.7 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.066 | 166.1 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 0.066 | 230.1 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.079 | 140.9 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.081 | 232.5 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.082 | 232.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.083 | 265.7 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.090 | 265.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 0.097 | 230.1 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.105 | 281.8 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.108 | 172.6 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 0.109 | 328.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.114 | 166.1 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 0.122 | 328.8 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.124 | 332.1 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.126 | 66.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.127 | 132.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.130 | 199.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.146 | 265.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.162 | 33.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.166 | 172.6 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.169 | 328.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.170 | 166.1 |
* indicates reconstructed surface.
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
104 | 37 | 37 | 0 | 0 | 0 |
37 | 104 | 37 | 0 | 0 | 0 |
37 | 37 | 104 | 0 | 0 | 0 |
0 | 0 | 0 | 56 | 0 | 0 |
0 | 0 | 0 | 0 | 56 | 0 |
0 | 0 | 0 | 0 | 0 | 56 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.9 | -3.1 | -3.1 | 0 | 0 | 0 |
-3.1 | 11.9 | -3.1 | 0 | 0 | 0 |
-3.1 | -3.1 | 11.9 | 0 | 0 | 0 |
0 | 0 | 0 | 18 | 0 | 0 |
0 | 0 | 0 | 0 | 18 | 0 |
0 | 0 | 0 | 0 | 0 | 18 |
Shear Modulus GV47 GPa |
Bulk Modulus KV59 GPa |
Shear Modulus GR44 GPa |
Bulk Modulus KR59 GPa |
Shear Modulus GVRH45 GPa |
Bulk Modulus KVRH59 GPa |
Elastic Anisotropy0.32 |
Poisson's Ratio0.19 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -4.622 | 23.929 | 3.274 | 7.216 | |||
pack_evans_james | -4.622 | 23.931 | 0.362 | 3.741 | |||
vinet | -4.623 | 23.910 | 3.343 | 5.745 | |||
tait | -4.623 | 23.911 | 0.367 | 5.898 | |||
birch_euler | -4.623 | 23.924 | 0.411 | 0.762 | |||
pourier_tarantola | -4.624 | 23.902 | 0.064 | 2.807 | |||
birch_lagrange | -4.630 | 23.918 | 0.239 | 6.381 | |||
murnaghan | -4.621 | 23.959 | 0.353 | 3.587 |
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 |
CdSe (mp-2691) | 0.0000 | 0.000 | 2 |
PtN (mp-13174) | 0.0000 | 0.945 | 2 |
MnS (mp-1783) | 0.0000 | 0.081 | 2 |
BeO (mp-1778) | 0.0000 | 0.007 | 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: Ge_d |
Final Energy/Atom-4.6175 eV |
Corrected Energy-9.2350 eV
Uncorrected energy = -9.2350 eV
Corrected energy = -9.2350 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)