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 / Atom0.046 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.046 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. |
Density9.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi |
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 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.
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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 | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 214.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 268.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 167.1 |
Si (mp-149) | <1 0 0> | <1 0 0> | 268.6 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 193.4 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 74.4 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 60.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 43.0 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 334.3 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 167.1 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 55.8 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 45.6 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 118.2 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 257.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 167.1 |
WS2 (mp-224) | <1 1 1> | <1 0 0> | 236.4 |
TeO2 (mp-2125) | <1 1 0> | <1 1 1> | 297.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 86.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 21.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 45.6 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 260.5 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 96.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 45.6 |
SiC (mp-7631) | <1 1 1> | <1 1 0> | 243.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 212.7 |
Al (mp-134) | <1 1 1> | <1 0 0> | 225.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 225.6 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 75.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 45.6 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 227.9 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 53.7 |
C (mp-48) | <1 0 1> | <1 0 0> | 161.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 258.3 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 45.6 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 136.8 |
Au (mp-81) | <1 0 0> | <1 0 0> | 86.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 247.1 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 107.4 |
SiC (mp-11714) | <1 1 1> | <1 0 0> | 333.1 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 225.6 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 128.9 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 241.9 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 334.3 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 43.0 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 167.1 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 136.8 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 76.0 |
NdGaO3 (mp-3196) | <1 1 1> | <1 1 0> | 136.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 121.6 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 225.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
106 | 17 | 17 | 0 | 0 | 0 |
17 | 106 | 17 | 0 | 0 | 0 |
17 | 17 | 106 | 0 | 0 | 0 |
0 | 0 | 0 | 5 | 0 | 0 |
0 | 0 | 0 | 0 | 5 | 0 |
0 | 0 | 0 | 0 | 0 | 5 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.8 | -1.3 | -1.3 | 0 | 0 | 0 |
-1.3 | 9.8 | -1.3 | 0 | 0 | 0 |
-1.3 | -1.3 | 9.8 | 0 | 0 | 0 |
0 | 0 | 0 | 187.8 | 0 | 0 |
0 | 0 | 0 | 0 | 187.8 | 0 |
0 | 0 | 0 | 0 | 0 | 187.8 |
Shear Modulus GV21 GPa |
Bulk Modulus KV47 GPa |
Shear Modulus GR8 GPa |
Bulk Modulus KR47 GPa |
Shear Modulus GVRH15 GPa |
Bulk Modulus KVRH47 GPa |
Elastic Anisotropy7.85 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaCdO2 (mp-753287) | 0.0045 | 0.000 | 3 |
BaSrO2 (mp-753619) | 0.0045 | 0.054 | 3 |
KNaH2 (mp-1007637) | 0.0041 | 0.055 | 3 |
BaCaO2 (mp-1018097) | 0.0043 | 0.199 | 3 |
RbNaH2 (mp-999274) | 0.0041 | 0.105 | 3 |
GeSb (mp-9935) | 0.0045 | 0.143 | 2 |
MnN (mp-6933) | 0.0046 | 0.090 | 2 |
NiCl (mp-1021674) | 0.0000 | 0.358 | 2 |
NdSb (mp-1586) | 0.0046 | 0.000 | 2 |
NiO (mp-554943) | 0.0046 | 0.000 | 2 |
Sc (mp-1008681) | 0.0047 | 0.719 | 1 |
Fe (mp-568345) | 0.0042 | 0.761 | 1 |
Ba (mp-639747) | 0.0047 | 0.296 | 1 |
Ca (mp-10683) | 0.0047 | 0.393 | 1 |
C (mp-998866) | 0.0047 | 2.763 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi |
Final Energy/Atom-3.8405 eV |
Corrected Energy-3.8405 eV
Uncorrected energy = -3.8405 eV
Corrected energy = -3.8405 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)