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 / Atom0.514 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.514 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. |
Density4.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSe |
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 ClassificationTI*
|
SubclassificationSEBR†
|
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 | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 281.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 170.7 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 209.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 160.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 40.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 56.9 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 69.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 341.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 321.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 40.2 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 69.7 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 227.6 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 201.2 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 170.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 281.6 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 209.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 113.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 278.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 201.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 201.2 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 284.5 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 201.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 56.9 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 69.7 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 278.7 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 170.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 278.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 40.2 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 227.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 69.7 |
BN (mp-984) | <1 0 1> | <1 1 0> | 341.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 170.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 56.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 160.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 80.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 227.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 281.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 170.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 80.5 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 201.2 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 201.2 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 227.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 321.8 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 201.2 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 281.6 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 201.2 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 170.7 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 69.7 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 227.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 278.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
-4 | 25 | 25 | 0 | 0 | 0 |
25 | -4 | 25 | 0 | 0 | 0 |
25 | 25 | -4 | 0 | 0 | 0 |
0 | 0 | 0 | -220 | 0 | 0 |
0 | 0 | 0 | 0 | -220 | 0 |
0 | 0 | 0 | 0 | 0 | -220 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-16.1 | 18.8 | 18.8 | 0 | 0 | 0 |
18.8 | -16.1 | 18.8 | 0 | 0 | 0 |
18.8 | 18.8 | -16.1 | 0 | 0 | 0 |
0 | 0 | 0 | -4.5 | 0 | 0 |
0 | 0 | 0 | 0 | -4.5 | 0 |
0 | 0 | 0 | 0 | 0 | -4.5 |
Shear Modulus GV-138 GPa |
Bulk Modulus KV15 GPa |
Shear Modulus GR-33 GPa |
Bulk Modulus KR15 GPa |
Shear Modulus GVRH-85 GPa |
Bulk Modulus KVRH15 GPa |
Elastic Anisotropy16.14 |
Poisson's Ratio-2.79 |
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 |
GeP (mp-8373) | 0.0000 | 0.263 | 2 |
ZnS (mp-10695) | 0.0000 | 0.000 | 2 |
InN (mp-20411) | 0.0000 | 0.010 | 2 |
SnS (mp-10013) | 0.0000 | 0.278 | 2 |
MgSe (mp-13031) | 0.0000 | 0.000 | 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 |
Ge (mp-32) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Se |
Final Energy/Atom-2.9818 eV |
Corrected Energy-5.9636 eV
Uncorrected energy = -5.9636 eV
Corrected energy = -5.9636 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)