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-2.411 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.064 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. |
Density4.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa3Cr2(GeO4)3 + Ca2Ge7O16 + Cr2O3 + Ge |
Band Gap0.317 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/c [15] |
Hall-C 2yc |
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 1 1> | <1 0 0> | 255.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 255.8 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 244.3 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 150.2 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 219.9 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 274.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 300.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 289.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 51.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 75.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 122.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 51.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 329.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 255.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 204.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 153.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 255.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 300.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 274.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 255.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 -1> | 96.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 289.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 274.9 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 255.8 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 122.1 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 153.5 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 204.6 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 75.1 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 244.3 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 306.9 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 -1> | 289.3 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 274.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 255.8 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 150.2 |
C (mp-66) | <1 1 0> | <1 0 -1> | 289.3 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 204.6 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 292.3 |
LaF3 (mp-905) | <1 0 1> | <1 0 -1> | 289.3 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 255.8 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 153.5 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 255.8 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 306.9 |
Ni (mp-23) | <1 1 1> | <0 1 0> | 274.9 |
InSb (mp-20012) | <1 1 0> | <1 0 1> | 122.1 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 219.9 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 -1> | 289.3 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 0> | 150.2 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 255.8 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 51.2 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 75.1 |
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 |
---|---|---|---|
LiBeH3 (mp-977298) | 0.4081 | 0.018 | 3 |
LaWN3 (mp-989633) | 0.5460 | 0.011 | 3 |
LaMoN3 (mp-989631) | 0.4933 | 0.000 | 3 |
SrTcN3 (mp-989627) | 0.5887 | 0.000 | 3 |
CdGe2O5 (mp-7762) | 0.5869 | 0.013 | 3 |
CaCo(GeO3)2 (mvc-8355) | 0.1838 | 0.000 | 4 |
CaV(GeO3)2 (mvc-8419) | 0.2052 | 0.017 | 4 |
CaFe(GeO3)2 (mvc-8643) | 0.2064 | 0.000 | 4 |
CaCu(GeO3)2 (mp-6297) | 0.1916 | 0.054 | 4 |
CaZn(GeO3)2 (mp-12326) | 0.1940 | 0.017 | 4 |
Na5LiFe6(SiO3)12 (mp-767564) | 0.4976 | 0.005 | 5 |
CaScAlSiO6 (mp-39167) | 0.4295 | 0.000 | 5 |
Ca6Mg5Al2Si11O36 (mp-699405) | 0.4387 | 0.009 | 5 |
Ca2MgAl2(SiO4)3 (mp-677029) | 0.4201 | 0.014 | 5 |
Na9LiFe10(SiO3)20 (mp-775304) | 0.4996 | 0.003 | 5 |
Na2Ca6Mg7Fe(SiO3)16 (mp-745155) | 0.4412 | 0.024 | 6 |
NaCa3ScZn3(SiO3)8 (mp-693463) | 0.4417 | 0.029 | 6 |
NaCa5ScZn5(SiO3)12 (mp-705485) | 0.4830 | 0.036 | 6 |
NaCaScZn(SiO3)4 (mp-684991) | 0.4762 | 0.019 | 6 |
NaCa2ScZn2(SiO3)6 (mp-534778) | 0.4336 | 0.025 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Ca_sv Cr_pv Ge_d O |
Final Energy/Atom-6.8477 eV |
Corrected Energy-298.8154 eV
-298.8154 eV = -273.9085 eV (uncorrected energy) - 16.8550 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)