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-2.431 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density5.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaBiO3 + CaO |
Band Gap0.000 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 MauguinCmc21 [36] |
HallC 2c 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 143.5 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 107.6 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 125.8 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 322.9 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 143.5 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 322.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 179.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 215.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 322.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 173.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 258.8 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 322.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 125.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 215.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 143.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 287.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 322.9 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 107.6 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 322.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 143.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 143.5 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 173.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 248.7 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 71.8 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 179.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 107.6 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 287.1 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 173.2 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 71.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 120.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 358.8 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 215.3 |
BN (mp-984) | <1 0 0> | <0 1 0> | 287.1 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 251.2 |
Al (mp-134) | <1 0 0> | <0 1 0> | 143.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 251.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 322.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 173.2 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 287.1 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 71.8 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 241.1 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 287.1 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 129.4 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 124.3 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 322.9 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 251.2 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 179.4 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 35.9 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 107.6 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 251.2 |
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 |
---|---|---|---|
Mg3Ni2O7 (mvc-3616) | 0.2786 | 0.113 | 3 |
Mg3Fe2O7 (mvc-3613) | 0.1835 | 0.081 | 3 |
Mg3Co2O7 (mvc-3604) | 0.2304 | 0.136 | 3 |
Mg3V2O7 (mvc-3579) | 0.2340 | 0.077 | 3 |
Mg3Ti2O7 (mvc-15987) | 0.2830 | 0.070 | 3 |
CaHo(SbO3)2 (mvc-9938) | 0.3436 | 0.218 | 4 |
Mg2CoIrO6 (mvc-5791) | 0.3355 | 0.063 | 4 |
CaHo(WO3)2 (mvc-10339) | 0.3200 | 0.137 | 4 |
CaHo(MoO3)2 (mvc-10340) | 0.3143 | 0.000 | 4 |
CaHo(SnO3)2 (mvc-9946) | 0.3311 | 0.130 | 4 |
U2S3 (mp-672690) | 0.5635 | 0.173 | 2 |
Fe2O3 (mp-777192) | 0.5941 | 0.123 | 2 |
Sr4N3 (mp-685023) | 0.6049 | 0.191 | 2 |
Fe3O4 (mp-715275) | 0.5800 | 0.111 | 2 |
Al2O3 (mp-642363) | 0.5793 | 0.280 | 2 |
Mg11AlFeSi11O36 (mp-743592) | 0.4406 | 0.207 | 5 |
Mg3AlFe(SiO4)3 (mp-699146) | 0.4177 | 0.189 | 5 |
LaMgFeSnO6 (mvc-9082) | 0.4325 | 0.126 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.4083 | 0.842 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.4429 | 0.763 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Bi O |
Final Energy/Atom-6.0576 eV |
Corrected Energy-155.2133 eV
-155.2133 eV = -145.3813 eV (uncorrected energy) - 9.8321 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)