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-2.199 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.267 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. |
Density4.39 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 Gap0.940 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 73.3 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 250.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 50.1 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 293.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 200.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 50.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 250.6 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 293.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 50.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 214.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 120.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 150.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 300.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 146.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 200.5 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 220.0 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 321.2 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 146.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 195.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 150.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 214.1 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 220.0 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 321.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 220.0 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 264.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 195.9 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 200.5 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 120.7 |
BN (mp-984) | <0 0 1> | <0 1 0> | 321.2 |
BN (mp-984) | <1 0 0> | <0 1 1> | 293.3 |
BN (mp-984) | <1 0 1> | <0 1 1> | 220.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 100.2 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 267.7 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 214.1 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 195.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 267.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 100.2 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 1> | 293.3 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 250.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 50.1 |
SiC (mp-7631) | <1 0 1> | <1 0 1> | 241.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 267.7 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 214.1 |
TiO2 (mp-2657) | <1 1 1> | <0 1 1> | 146.7 |
Mg (mp-153) | <0 0 1> | <0 1 1> | 220.0 |
Mg (mp-153) | <1 1 0> | <0 1 1> | 146.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 293.9 |
LaF3 (mp-905) | <1 1 1> | <0 1 0> | 107.1 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 250.6 |
GaP (mp-2490) | <1 1 1> | <0 1 1> | 220.0 |
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 |
---|---|---|---|
Li9V14O35 (mp-850769) | 0.5293 | 0.049 | 3 |
Li4SiO4 (mp-685863) | 0.6714 | 0.058 | 3 |
Na4CoO4 (mp-764107) | 0.6465 | 0.088 | 3 |
Na9V14O35 (mp-578824) | 0.5784 | 0.000 | 3 |
Cd3(AsO4)2 (mp-13602) | 0.6666 | 0.000 | 3 |
CaNi(GeO3)2 (mvc-8333) | 0.3990 | 0.107 | 4 |
CaCo(GeO3)2 (mvc-8334) | 0.5009 | 0.121 | 4 |
CaFe(GeO3)2 (mvc-8866) | 0.4954 | 0.244 | 4 |
CaCu(GeO3)2 (mp-6537) | 0.2851 | 0.060 | 4 |
CaCu(GeO3)2 (mvc-16376) | 0.2672 | 0.060 | 4 |
LiMnPO4F (mp-762683) | 0.6675 | 0.211 | 5 |
Li7MnP4O14F (mp-762708) | 0.7280 | 0.151 | 5 |
Li7FeP4O14F (mp-762690) | 0.7004 | 0.126 | 5 |
Li7CuAs4ClO14 (mp-769204) | 0.6357 | 0.074 | 5 |
Sr2AlGaCo2O7 (mvc-3397) | 0.6953 | 0.319 | 5 |
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-6.6358 eV |
Corrected Energy-290.3403 eV
-290.3403 eV = -265.4333 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)