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-0.752 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. |
Density4.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.053 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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 | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 237.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 189.8 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 213.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 213.6 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 189.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 118.7 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 118.7 |
Si (mp-149) | <1 0 0> | <0 0 1> | 118.7 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 249.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 356.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 213.6 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 94.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 213.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 189.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 189.8 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 172.8 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 249.2 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 189.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 284.8 |
Au (mp-81) | <1 1 0> | <1 0 0> | 249.2 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 213.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 213.6 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 284.8 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 189.8 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 213.6 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 234.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 166.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 166.1 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 189.8 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 249.2 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 356.0 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 189.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 249.2 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 308.5 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 213.6 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 118.7 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 166.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 249.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 213.6 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 189.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 213.6 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 118.7 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 308.5 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 117.5 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 118.7 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 172.8 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 284.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 284.8 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 86.4 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 213.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
55 | 17 | 16 | 0 | 0 | 0 |
17 | 55 | 16 | 0 | 0 | 0 |
16 | 16 | 79 | 0 | 0 | 0 |
0 | 0 | 0 | 21 | 0 | 0 |
0 | 0 | 0 | 0 | 21 | 0 |
0 | 0 | 0 | 0 | 0 | 27 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
20.7 | -5.3 | -3.1 | 0 | 0 | 0 |
-5.3 | 20.7 | -3.1 | 0 | 0 | 0 |
-3.1 | -3.1 | 14 | 0 | 0 | 0 |
0 | 0 | 0 | 48.1 | 0 | 0 |
0 | 0 | 0 | 0 | 48.1 | 0 |
0 | 0 | 0 | 0 | 0 | 36.9 |
Shear Modulus GV23 GPa |
Bulk Modulus KV32 GPa |
Shear Modulus GR22 GPa |
Bulk Modulus KR31 GPa |
Shear Modulus GVRH23 GPa |
Bulk Modulus KVRH31 GPa |
Elastic Anisotropy0.15 |
Poisson's Ratio0.21 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnVAs (mp-20791) | 0.1653 | 0.101 | 3 |
MnCuAs (mp-1018800) | 0.2084 | 0.168 | 3 |
HoMgSn (mp-977388) | 0.2424 | 0.000 | 3 |
TmMgSn (mp-1072345) | 0.2190 | 0.000 | 3 |
ErMgSn (mp-862993) | 0.2323 | 0.000 | 3 |
Cr2As (mp-20552) | 0.2382 | 0.081 | 2 |
Sr2Sb (mp-15624) | 0.2048 | 0.030 | 2 |
Sr2Bi (mp-29619) | 0.1622 | 0.025 | 2 |
Ca2As (mp-10106) | 0.2510 | 0.041 | 2 |
Ca2Sb (mp-9925) | 0.0814 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Bi |
Final Energy/Atom-3.3853 eV |
Corrected Energy-20.3117 eV
-20.3117 eV = -20.3117 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)