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-0.927 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. |
Density8.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg2BiO3 |
Band Gap0.517 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 272.6 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 62.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 72.4 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 186.7 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 281.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 214.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 233.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 38.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 272.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 72.4 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 119.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 299.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 311.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 155.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 281.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 311.5 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 124.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 116.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 311.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 38.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 217.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 233.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 249.0 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 299.5 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 259.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 98.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 186.7 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 194.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 194.7 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 194.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 285.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 350.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 311.5 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 299.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 272.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 98.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 289.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 -1> | 249.0 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 285.8 |
TeO2 (mp-2125) | <1 0 1> | <1 0 -1> | 311.2 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 98.2 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 194.7 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 77.9 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 233.7 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 350.5 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 281.9 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 119.8 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 1> | 230.1 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 289.6 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 350.5 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ag9(PbO3)4 (mp-675327) | 0.5211 | 0.005 | 3 |
Ag2BiO3 (mp-23558) | 0.3144 | 0.000 | 3 |
Li2BiO3 (mp-768970) | 0.5208 | 0.079 | 3 |
Ag2BiO3 (mp-558712) | 0.4034 | 0.004 | 3 |
Ag7(PbO3)3 (mp-531125) | 0.5283 | 0.003 | 3 |
Li2VOF4 (mp-780857) | 0.6247 | 0.000 | 4 |
Li2VOF4 (mp-764695) | 0.5388 | 0.009 | 4 |
Ga2Fe2Bi2O9 (mp-649039) | 0.7000 | 0.189 | 4 |
Li2V4O5F8 (mp-764711) | 0.7044 | 0.073 | 4 |
LiV2FeO6 (mp-774133) | 0.6861 | 0.106 | 4 |
ZrO2 (mp-755769) | 0.7286 | 0.052 | 2 |
NbO2 (mp-754698) | 0.7200 | 0.107 | 2 |
VO2 (mp-561637) | 0.6956 | 0.020 | 2 |
V6O13 (mp-19457) | 0.6970 | 0.028 | 2 |
V6O13 (mp-715560) | 0.7264 | 0.028 | 2 |
Hg12SbBr(ClO3)2 (mp-642625) | 0.7066 | 0.032 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag Bi O |
Final Energy/Atom-4.6425 eV |
Corrected Energy-119.8478 eV
-119.8478 eV = -111.4203 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)
|
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)