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-2.253 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.021 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. |
Density6.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaBiO3 |
Band Gap0.078 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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
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 1> | <0 0 1> | 213.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 274.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 336.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 336.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 213.8 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 274.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 158.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 152.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 213.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 213.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 213.8 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 158.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 122.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 213.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 213.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 274.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 244.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 91.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 274.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 244.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 366.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 366.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 152.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 122.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 30.5 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 274.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 274.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 152.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 122.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 30.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 122.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 91.6 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 274.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 213.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 274.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 213.8 |
BN (mp-984) | <1 1 0> | <1 0 0> | 274.0 |
BN (mp-984) | <1 1 1> | <1 0 0> | 274.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 91.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 274.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 366.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 274.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 91.6 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 122.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 244.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 366.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 91.6 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 152.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 152.7 |
C (mp-66) | <1 1 1> | <0 0 1> | 91.6 |
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 |
---|---|---|---|
MnSnO3 (mp-655329) | 0.2077 | 0.000 | 3 |
MgFeO3 (mp-778717) | 0.2489 | 0.070 | 3 |
ZrMnO3 (mp-772053) | 0.1987 | 0.026 | 3 |
MnSnO3 (mp-25005) | 0.2128 | 0.000 | 3 |
NaCaH3 (mp-1078933) | 0.2603 | 0.070 | 3 |
Mg2TaWO6 (mvc-5863) | 0.3816 | 0.100 | 4 |
Mg2VWO6 (mvc-5881) | 0.3709 | 0.023 | 4 |
Mg2MoWO6 (mvc-5910) | 0.3860 | 0.033 | 4 |
Mg2CrWO6 (mvc-5960) | 0.3602 | 0.672 | 4 |
InNi2SbO6 (mp-1078367) | 0.2579 | 0.000 | 4 |
Y2O3 (mp-775906) | 0.3495 | 0.063 | 2 |
Ac2S3 (mp-977351) | 0.3404 | 0.036 | 2 |
Yb3N2 (mp-864675) | 0.3415 | 0.000 | 2 |
Y2O3 (mp-754759) | 0.3390 | 0.051 | 2 |
In2O3 (mp-22323) | 0.3418 | 0.029 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.5104 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.6191 | 0.080 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.5763 | 0.058 | 5 |
Li4TiMn(WO6)2 (mp-770980) | 0.7186 | 0.033 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.6992 | 0.104 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Bi O |
Final Energy/Atom-5.9791 eV |
Corrected Energy-64.0046 eV
-64.0046 eV = -59.7909 eV (uncorrected energy) - 4.2137 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)