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 / Atom-0.699 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. |
Density17.69 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
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.
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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] |
---|---|---|---|---|
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.003 | 106.2 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.017 | 95.6 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.026 | 165.2 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.031 | 135.2 |
TeO2 (mp-2125) | <1 1 0> | <1 1 1> | 0.053 | 294.3 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.066 | 165.2 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 0.073 | 330.4 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.083 | 165.2 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.110 | 165.2 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 1> | 0.121 | 275.9 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.137 | 191.2 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 0.152 | 225.3 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.175 | 159.3 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.180 | 74.3 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 1> | 0.191 | 220.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.192 | 106.2 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 0.198 | 330.4 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.200 | 191.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 0.202 | 165.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 0.214 | 223.0 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.215 | 138.1 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 0.234 | 270.3 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 0.236 | 223.0 |
TiO2 (mp-390) | <1 1 1> | <1 0 0> | 0.260 | 329.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.261 | 223.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.263 | 265.5 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.265 | 165.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.266 | 286.7 |
BN (mp-984) | <1 1 0> | <1 0 0> | 0.268 | 201.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.274 | 165.2 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.275 | 223.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.281 | 165.2 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.282 | 265.5 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.283 | 73.6 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.288 | 276.1 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.297 | 191.2 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.299 | 105.1 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.307 | 73.6 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.311 | 165.2 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.319 | 165.2 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.320 | 73.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.323 | 60.1 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.325 | 53.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.330 | 85.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.332 | 42.5 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 0.336 | 285.4 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.350 | 165.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 0.351 | 270.3 |
Al (mp-134) | <1 1 1> | <1 0 0> | 0.353 | 223.0 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 0.362 | 257.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
410 | 139 | 139 | 0 | 0 | 0 |
139 | 410 | 139 | 0 | 0 | 0 |
139 | 139 | 410 | 0 | 0 | 0 |
0 | 0 | 0 | 106 | 0 | 0 |
0 | 0 | 0 | 0 | 106 | 0 |
0 | 0 | 0 | 0 | 0 | 106 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.9 | -0.7 | -0.7 | 0 | 0 | 0 |
-0.7 | 2.9 | -0.7 | 0 | 0 | 0 |
-0.7 | -0.7 | 2.9 | 0 | 0 | 0 |
0 | 0 | 0 | 9.4 | 0 | 0 |
0 | 0 | 0 | 0 | 9.4 | 0 |
0 | 0 | 0 | 0 | 0 | 9.4 |
Shear Modulus GV118 GPa |
Bulk Modulus KV229 GPa |
Shear Modulus GR116 GPa |
Bulk Modulus KR229 GPa |
Shear Modulus GVRH117 GPa |
Bulk Modulus KVRH229 GPa |
Elastic Anisotropy0.07 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HoTmZn2 (mp-983126) | 0.0000 | 0.000 | 3 |
Pm2PtAu (mp-982772) | 0.0000 | 0.000 | 3 |
Nd2IrAu (mp-973606) | 0.0000 | 0.063 | 3 |
YbPrPd2 (mp-981530) | 0.0000 | 0.007 | 3 |
YTmAl2 (mp-980662) | 0.0000 | 0.016 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.164 | 4 |
ErPd (mp-851) | 0.0000 | 0.000 | 2 |
YbRu (mp-567116) | 0.0000 | 0.228 | 2 |
PrIn (mp-20023) | 0.0000 | 0.000 | 2 |
ReC (mp-1009731) | 0.0000 | 1.115 | 2 |
ScCu (mp-1169) | 0.0000 | 0.000 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
U (mp-108) | 0.0000 | 0.271 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Os_pv |
Final Energy/Atom-11.2916 eV |
Corrected Energy-22.5833 eV
Uncorrected energy = -22.5833 eV
Corrected energy = -22.5833 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)