Final Magnetic Moment2.702 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.165 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.071 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. |
Density10.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToU3Sb4 + U |
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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
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 | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 192.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 345.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 153.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 269.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 163.1 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 199.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 307.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 38.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 192.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 326.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 66.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 54.4 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 66.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 192.2 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 271.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 153.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 269.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 345.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 307.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 38.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 54.4 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 66.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 307.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 199.7 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 199.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 153.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 217.4 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 192.2 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 192.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 192.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 269.0 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 266.3 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 266.3 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 192.2 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 199.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 108.7 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 266.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 230.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 269.0 |
BN (mp-984) | <0 0 1> | <1 1 1> | 266.3 |
BN (mp-984) | <1 1 0> | <1 1 1> | 66.6 |
BN (mp-984) | <1 1 1> | <1 0 0> | 269.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 345.9 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 192.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 153.7 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 217.4 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 266.3 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 199.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 307.5 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 269.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
-4 | 36 | 36 | 0 | 0 | 0 |
36 | -4 | 36 | 0 | 0 | 0 |
36 | 36 | -4 | 0 | 0 | 0 |
0 | 0 | 0 | -31 | 0 | 0 |
0 | 0 | 0 | 0 | -31 | 0 |
0 | 0 | 0 | 0 | 0 | -31 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-11.6 | 13.3 | 13.3 | 0 | 0 | 0 |
13.3 | -11.6 | 13.3 | 0 | 0 | 0 |
13.3 | 13.3 | -11.6 | 0 | 0 | 0 |
0 | 0 | 0 | -32 | 0 | 0 |
0 | 0 | 0 | 0 | -32 | 0 |
0 | 0 | 0 | 0 | 0 | -32 |
Shear Modulus GV-27 GPa |
Bulk Modulus KV22 GPa |
Shear Modulus GR-26 GPa |
Bulk Modulus KR22 GPa |
Shear Modulus GVRH-26 GPa |
Bulk Modulus KVRH22 GPa |
Elastic Anisotropy0.24 |
Poisson's Ratio1.47 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4SO3 (mp-1079788) | 0.0000 | 0.200 | 3 |
BaSr3O4 (mp-984729) | 0.0000 | 0.044 | 3 |
ScH4Pd3 (mp-981386) | 0.0000 | 0.039 | 3 |
Sr3CdO4 (mp-981103) | 0.0000 | 0.019 | 3 |
SrCa3O4 (mp-978844) | 0.0000 | 0.040 | 3 |
CdTe (mp-2388) | 0.0000 | 0.170 | 2 |
NdS (mp-1748) | 0.0000 | 0.000 | 2 |
PaO (mp-2735) | 0.0000 | 0.250 | 2 |
GaN (mp-2853) | 0.0000 | 0.479 | 2 |
LiCl (mp-22905) | 0.0000 | 0.020 | 2 |
As (mp-10) | 0.0000 | 0.126 | 1 |
Sc (mp-1008681) | 0.0000 | 0.719 | 1 |
Ca (mp-10683) | 0.0000 | 0.393 | 1 |
C (mp-998866) | 0.0000 | 2.763 | 1 |
Sb (mp-133) | 0.0000 | 0.051 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U Sb |
Final Energy/Atom-7.8757 eV |
Corrected Energy-15.7514 eV
-15.7514 eV = -15.7514 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)