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-1.764 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density7.83 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBiO2 + CaBi2O5 |
Band Gap0.927 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 MauguinP2/c [13] |
Hall-P 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 1> | <1 0 -1> | 256.9 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 267.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 194.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 269.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 67.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 256.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 341.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 308.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 205.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 341.0 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 308.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 243.6 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 211.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 194.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 298.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 154.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 269.4 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 298.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 341.0 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 205.5 |
GaSe (mp-1943) | <1 0 1> | <1 0 -1> | 205.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 97.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 134.7 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 154.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 67.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 256.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 243.6 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 -1> | 256.9 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 -1> | 256.9 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 258.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 67.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 341.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 292.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 243.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 -1> | 271.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 243.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 48.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 243.6 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 256.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 341.0 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 269.4 |
GaSe (mp-1943) | <1 0 0> | <1 0 -1> | 205.5 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 205.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 341.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 308.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 298.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 292.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 -1> | 181.1 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 223.6 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 154.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
176 | 60 | 65 | 0 | 6 | 0 |
60 | 137 | 39 | 0 | 2 | 0 |
65 | 39 | 142 | 0 | 3 | 0 |
0 | 0 | 0 | 19 | 0 | 3 |
6 | 2 | 3 | 0 | 45 | 0 |
0 | 0 | 0 | 3 | 0 | 36 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.6 | -2.6 | -2.8 | 0 | -0.8 | 0 |
-2.6 | 8.8 | -1.2 | 0 | 0.1 | 0 |
-2.8 | -1.2 | 8.6 | 0 | -0.2 | 0 |
0 | 0 | 0 | 51.9 | 0 | -3.7 |
-0.8 | 0.1 | -0.2 | 0 | 22.3 | 0 |
0 | 0 | 0 | -3.7 | 0 | 28.4 |
Shear Modulus GV39 GPa |
Bulk Modulus KV87 GPa |
Shear Modulus GR35 GPa |
Bulk Modulus KR84 GPa |
Shear Modulus GVRH37 GPa |
Bulk Modulus KVRH86 GPa |
Elastic Anisotropy0.74 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2Cu7F16 (mp-753148) | 0.5320 | 0.083 | 3 |
Ba2CaI6 (mp-766301) | 0.3269 | 0.045 | 3 |
Y2WO6 (mp-565796) | 0.5909 | 0.000 | 3 |
Lu2WO6 (mp-566891) | 0.5365 | 0.000 | 3 |
Er2WO6 (mp-25190) | 0.5634 | 0.000 | 3 |
CaSnBiO5 (mvc-7507) | 0.7429 | 0.092 | 4 |
Bi4O7 (mp-30303) | 0.6471 | 0.000 | 2 |
Sm11Br24 (mp-684193) | 0.7373 | 0.171 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Bi O |
Final Energy/Atom-5.7484 eV |
Corrected Energy-173.5950 eV
-173.5950 eV = -160.9538 eV (uncorrected energy) - 12.6412 eV (MP Anion Correction)
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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)