Final Magnetic Moment4.998 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.014 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density5.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaFeO3 + CaBi2O5 + Fe2O3 + O2 |
Band Gap0.701 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 MauguinP21/c [14] |
Hall-P 2ybc |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 271.3 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 222.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 222.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 222.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 222.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 271.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 67.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 95.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 311.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 222.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 286.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 162.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 191.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 95.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 162.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 311.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 67.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 95.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 81.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 286.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 67.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 95.6 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 243.3 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 222.3 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 311.2 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 266.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 271.3 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 191.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 311.2 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 266.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 67.8 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 95.9 |
BN (mp-984) | <1 0 0> | <0 1 0> | 311.2 |
BN (mp-984) | <1 0 1> | <0 1 0> | 311.2 |
BN (mp-984) | <1 1 0> | <0 1 0> | 133.4 |
BN (mp-984) | <1 1 1> | <0 1 0> | 311.2 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 222.3 |
Al (mp-134) | <1 0 0> | <0 1 1> | 81.1 |
Al (mp-134) | <1 1 0> | <0 1 1> | 162.2 |
Al (mp-134) | <1 1 1> | <0 1 0> | 311.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 222.3 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 191.1 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 162.2 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 286.7 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 311.2 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 222.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 286.7 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 203.5 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 222.3 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 311.2 |
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 |
---|---|---|---|
CaTi2O4 (mvc-12415) | 0.5898 | 0.189 | 3 |
MgW2O5 (mvc-5289) | 0.5041 | 0.289 | 3 |
Li2Mn2F7 (mp-764468) | 0.5621 | 0.074 | 3 |
LiGdO2 (mp-754162) | 0.6108 | 0.009 | 3 |
Li2VF5 (mp-765321) | 0.5793 | 0.049 | 3 |
ZnSnBiO5 (mvc-9022) | 0.3801 | 0.123 | 4 |
CaSnBiO5 (mvc-9023) | 0.2710 | 0.098 | 4 |
MgFeBiO5 (mvc-9221) | 0.3973 | 0.056 | 4 |
MgNiBiO5 (mvc-9218) | 0.4058 | 0.098 | 4 |
ZnFeBiO5 (mvc-9232) | 0.2787 | 0.064 | 4 |
Al2O3 (mp-755066) | 0.6940 | 0.089 | 2 |
Ti4O7 (mp-778663) | 0.6990 | 0.095 | 2 |
V4O7 (mp-715493) | 0.7348 | 0.201 | 2 |
V2O3 (mp-776688) | 0.6246 | 0.098 | 2 |
Li4Ti4V4NiO18 (mp-769451) | 0.6643 | 0.093 | 5 |
Li4Ti4V4CoO18 (mp-769478) | 0.6789 | 0.076 | 5 |
Li4Ti4Cr(Fe2O9)2 (mp-769457) | 0.7343 | 0.088 | 5 |
Li4Ti4V(Fe2O9)2 (mp-769453) | 0.7340 | 0.084 | 5 |
Li4Ti4Mn(Fe2O9)2 (mp-769443) | 0.7381 | 0.082 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Ca_sv Fe_pv Bi O |
Final Energy/Atom-6.1152 eV |
Corrected Energy-220.6647 eV
-220.6647 eV = -195.6869 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 10.9320 eV (MP Advanced 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)