Final Magnetic Moment0.001 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-1.666 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. |
Density7.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.527 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*
|
SubclassificationES†
|
Crossing TypeLine
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GaP (mp-2490) | <1 1 1> | <1 1 1> | 0.000 | 210.2 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.000 | 171.6 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.000 | 161.8 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.001 | 210.2 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.002 | 323.7 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 0.004 | 210.2 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.004 | 171.6 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.006 | 210.2 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 0.007 | 280.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.009 | 80.9 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.015 | 70.1 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 0.017 | 228.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 0.021 | 323.7 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.026 | 171.6 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.027 | 280.3 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.028 | 228.9 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.030 | 323.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.031 | 161.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.035 | 80.9 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.035 | 210.2 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 0.039 | 202.3 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.039 | 280.3 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.044 | 323.7 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.051 | 283.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.051 | 283.2 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 0.056 | 70.1 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.056 | 323.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.057 | 80.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.058 | 57.2 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.060 | 280.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.061 | 70.1 |
MgF2 (mp-1249) | <1 1 1> | <1 1 1> | 0.064 | 210.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.064 | 40.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.068 | 280.3 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.070 | 161.8 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.078 | 283.2 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 0.083 | 280.3 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.086 | 202.3 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 0.094 | 242.7 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.095 | 323.7 |
Si (mp-149) | <1 1 1> | <1 1 1> | 0.095 | 210.2 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.099 | 171.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.102 | 210.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.106 | 171.6 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.123 | 323.7 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 0.151 | 228.9 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.153 | 171.6 |
Cu (mp-30) | <1 1 0> | <1 1 1> | 0.155 | 280.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 0.158 | 228.9 |
LaF3 (mp-905) | <0 0 1> | <1 1 0> | 0.181 | 228.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
95 | 12 | 12 | 0 | 0 | 0 |
12 | 95 | 12 | 0 | 0 | 0 |
12 | 12 | 95 | 0 | 0 | 0 |
0 | 0 | 0 | 19 | 0 | 0 |
0 | 0 | 0 | 0 | 19 | 0 |
0 | 0 | 0 | 0 | 0 | 19 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.9 | -1.2 | -1.2 | 0 | 0 | 0 |
-1.2 | 10.9 | -1.2 | 0 | 0 | 0 |
-1.2 | -1.2 | 10.9 | 0 | 0 | 0 |
0 | 0 | 0 | 51.9 | 0 | 0 |
0 | 0 | 0 | 0 | 51.9 | 0 |
0 | 0 | 0 | 0 | 0 | 51.9 |
Shear Modulus GV28 GPa |
Bulk Modulus KV40 GPa |
Shear Modulus GR25 GPa |
Bulk Modulus KR40 GPa |
Shear Modulus GVRH26 GPa |
Bulk Modulus KVRH40 GPa |
Elastic Anisotropy0.73 |
Poisson's Ratio0.23 |
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 |
SmP (mp-710) | 0.0000 | 0.000 | 2 |
CaTe (mp-1519) | 0.0000 | 0.000 | 2 |
YbS (mp-1820) | 0.0000 | 0.000 | 2 |
YbP (mp-2390) | 0.0000 | 0.000 | 2 |
TbSb (mp-2724) | 0.0000 | 0.000 | 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: Yb_2 Te |
Final Energy/Atom-4.0070 eV |
Corrected Energy-8.0141 eV
-8.0141 eV = -8.0141 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)