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-2.127 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density6.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa(BiO2)2 |
Band Gap1.793 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 MauguinC2/m [12] |
Hall-C 2y |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 142.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 275.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 302.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 275.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 275.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 118.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 251.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 354.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 251.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 201.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 275.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 275.7 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 236.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 118.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 275.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 354.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 275.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 308.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 196.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 201.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 196.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 354.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 331.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 251.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 196.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 275.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 275.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 302.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 154.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 275.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 118.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 154.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 308.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 201.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 151.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 275.7 |
Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 331.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 354.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 315.0 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 196.9 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 275.7 |
GaSe (mp-1943) | <1 1 0> | <1 0 -1> | 236.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 284.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 196.9 |
Al (mp-134) | <1 1 0> | <1 0 0> | 275.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 275.7 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 196.9 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 251.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 196.9 |
TiO2 (mp-2657) | <1 1 0> | <1 0 -1> | 236.6 |
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 |
---|---|---|---|
Na2CuSbS3 (mp-555871) | 0.6559 | 0.000 | 4 |
Na3CuSnSe4 (mp-623030) | 0.6285 | 0.017 | 4 |
Pr6S4N3Cl (mp-556087) | 0.6820 | 0.044 | 4 |
Cu2Bi4Pb2S9 (mp-652196) | 0.6712 | 0.007 | 4 |
Sm3MnAlS7 (mp-867965) | 0.6741 | 0.000 | 4 |
Eu2O3 (mp-647924) | 0.6425 | 0.044 | 2 |
Er2O3 (mp-2460) | 0.6759 | 0.048 | 2 |
Zr3N4 (mp-277) | 0.5311 | 0.000 | 2 |
Hf3N4 (mp-776470) | 0.5212 | 0.000 | 2 |
Y2O3 (mp-775907) | 0.6736 | 0.053 | 2 |
Mg(BiO2)2 (mvc-7302) | 0.5258 | 0.047 | 3 |
Ca(BiO2)2 (mvc-7276) | 0.0462 | 0.022 | 3 |
Ca4GeN4 (mp-29808) | 0.5446 | 0.000 | 3 |
Ca4SiN4 (mp-1019576) | 0.5068 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Bi O |
Final Energy/Atom-5.9506 eV |
Corrected Energy-88.9264 eV
-88.9264 eV = -83.3080 eV (uncorrected energy) - 5.6183 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)