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 OrderingAFM |
Formation Energy / Atom-2.749 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.041 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. |
Density3.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaCr2O4 + CaCrO4 + 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%)
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) | <1 0 0> | <0 1 0> | 174.2 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 108.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 150.9 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 261.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 319.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 108.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 145.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 216.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 261.2 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 145.1 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 261.2 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 145.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 319.3 |
BN (mp-984) | <1 1 0> | <0 1 0> | 232.2 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 232.2 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 319.3 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 87.1 |
MoS2 (mp-1434) | <1 1 0> | <0 1 0> | 116.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 104.4 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 203.2 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 232.2 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 232.2 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 145.1 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 145.1 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 232.2 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 232.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 203.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 145.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 203.2 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 29.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 203.2 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 290.3 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 232.2 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 174.2 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 87.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 319.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 208.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 208.8 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 1 0> | 116.1 |
C (mp-66) | <1 0 0> | <0 1 0> | 116.1 |
C (mp-66) | <1 1 0> | <0 1 0> | 319.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 87.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 104.4 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 217.8 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 87.1 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 104.4 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 0> | 261.2 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 261.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 145.1 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 87.1 |
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 |
---|---|---|---|
Ca3Co2O7 (mvc-3670) | 0.1273 | 0.037 | 3 |
Ca3Mn2O7 (mp-19042) | 0.1146 | 0.017 | 3 |
Ca3Mn2O7 (mvc-11576) | 0.1029 | 0.017 | 3 |
Ca4Mn3O10 (mp-565885) | 0.1697 | 0.022 | 3 |
Ca4Mn3O10 (mp-622174) | 0.1718 | 0.022 | 3 |
LiLa3Ti2O9 (mp-766995) | 0.2864 | 0.027 | 4 |
NaSr4(SbO4)3 (mp-17433) | 0.2776 | 0.022 | 4 |
Sr3CaRu2O9 (mp-557111) | 0.3145 | 0.000 | 4 |
Sr2ErMoO6 (mp-18744) | 0.3140 | 0.000 | 4 |
CaPr(CoO3)2 (mvc-9638) | 0.2887 | 0.046 | 4 |
Pb3O4 (mp-636813) | 0.6811 | 0.038 | 2 |
Na7Ca3Ta7Ti3O30 (mp-695426) | 0.2869 | 0.011 | 5 |
NaCa9TaTi9O30 (mp-677027) | 0.2375 | 0.002 | 5 |
Ca10Ti8NbFeO30 (mp-743819) | 0.2724 | 0.004 | 5 |
Na3Ca7Ta3Ti7O30 (mp-694044) | 0.2789 | 0.010 | 5 |
CaLaTiMnO6 (mp-40866) | 0.2976 | 0.086 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Ca_sv Cr_pv O |
Final Energy/Atom-7.0009 eV |
Corrected Energy-185.9051 eV
-185.9051 eV = -168.0210 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 8.0520 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)