Final Magnetic Moment3.004 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-1.830 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.463 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 0> | <1 0 0> | 239.1 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 200.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 250.3 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 300.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 143.5 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 239.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 300.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 239.1 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 143.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 239.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 143.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 276.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 276.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 250.3 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 150.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 239.1 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 143.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 267.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 276.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 286.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 276.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 178.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 334.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 334.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 300.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 334.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 286.9 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 300.4 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 150.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 334.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 178.1 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 286.9 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 143.5 |
BN (mp-984) | <1 0 0> | <0 1 0> | 250.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 286.9 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 150.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 276.9 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 267.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 286.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 334.8 |
Al (mp-134) | <1 1 0> | <0 1 0> | 300.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 334.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 143.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 47.8 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 204.4 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 143.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 143.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 239.1 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 286.9 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 334.8 |
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 |
---|---|---|---|
TiPN3 (mp-989624) | 0.2071 | 0.015 | 3 |
VGeO3 (mp-769968) | 0.1520 | 0.060 | 3 |
FeGeO3 (mp-25522) | 0.1053 | 0.000 | 3 |
MgGeO3 (mp-4819) | 0.0940 | 0.000 | 3 |
CoGeO3 (mp-561981) | 0.0391 | 0.000 | 3 |
MgNi(GeO3)2 (mvc-8347) | 0.0631 | 0.002 | 4 |
MgCo(GeO3)2 (mvc-8349) | 0.1425 | 0.005 | 4 |
MgV(GeO3)2 (mvc-8351) | 0.1068 | 0.030 | 4 |
MgMn(GeO3)2 (mvc-8582) | 0.1425 | 0.010 | 4 |
MgFe(GeO3)2 (mvc-8631) | 0.0975 | 0.004 | 4 |
Fe21O32 (mp-698578) | 0.5545 | 0.715 | 2 |
Fe43O64 (mp-705779) | 0.5589 | 0.088 | 2 |
Fe5O8 (mp-543082) | 0.5074 | 0.439 | 2 |
Al2O3 (mp-7048) | 0.5238 | 0.009 | 2 |
Ga2O3 (mp-886) | 0.5388 | 0.000 | 2 |
Li7V7P6(O8F)3 (mp-763895) | 0.6106 | 0.022 | 5 |
LiAlPO4F (mp-41795) | 0.5649 | 0.012 | 5 |
Na2TiZn2SiO7 (mp-13810) | 0.4558 | 0.000 | 5 |
Na2TiZn2GeO7 (mp-14065) | 0.5357 | 0.000 | 5 |
Ti2Be3Zn(SiO4)3 (mvc-10526) | 0.6035 | 0.238 | 5 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.5590 | 0.010 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co Ge_d O |
Final Energy/Atom-6.3374 eV |
Corrected Energy-142.6712 eV
-142.6712 eV = -126.7478 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 7.4960 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)