Final Magnetic Moment5.000 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-2.340 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density4.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnGeO3 + MgGeO3 |
Band Gap1.396 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 50.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 253.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 152.0 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 253.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 50.7 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 93.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 152.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 253.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 253.3 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 220.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 202.7 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 212.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 253.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 276.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 253.3 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 115.4 |
KCl (mp-23193) | <1 1 1> | <1 0 -1> | 280.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 253.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 304.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 276.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 265.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 304.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 212.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 253.3 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 319.1 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 265.9 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 319.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 253.3 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 184.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 152.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 152.0 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 265.9 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 319.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 202.7 |
BN (mp-984) | <1 0 0> | <0 1 0> | 159.5 |
BN (mp-984) | <1 0 1> | <0 1 0> | 159.5 |
BN (mp-984) | <1 1 1> | <0 1 0> | 265.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 -1> | 93.6 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 280.7 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 253.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 280.7 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 265.9 |
Al (mp-134) | <1 0 0> | <0 1 0> | 212.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 253.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 -1> | 215.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 253.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 319.1 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 253.3 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 184.1 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 152.0 |
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 |
---|---|---|---|
MnGeO3 (mp-643577) | 0.1647 | 0.028 | 3 |
MgSiO3 (mp-3470) | 0.3671 | 0.006 | 3 |
MgSiO3 (mp-5834) | 0.3814 | 0.026 | 3 |
MgSiO3 (mp-1020118) | 0.3834 | 0.036 | 3 |
MgGeO3 (mp-4575) | 0.1722 | 0.046 | 3 |
MgCo(GeO3)2 (mvc-8335) | 0.1245 | 0.144 | 4 |
MgV(GeO3)2 (mvc-8338) | 0.1301 | 0.151 | 4 |
MgNi(GeO3)2 (mvc-8356) | 0.1641 | 0.111 | 4 |
MgFe(GeO3)2 (mvc-8596) | 0.0954 | 0.233 | 4 |
ZnCr(GeO3)2 (mvc-8435) | 0.1043 | 0.258 | 4 |
Fe21O32 (mp-698578) | 0.6883 | 0.195 | 2 |
MoO2 (mvc-6944) | 0.6842 | 0.281 | 2 |
Fe5O8 (mp-543082) | 0.6286 | 0.163 | 2 |
Al2O3 (mp-7048) | 0.6560 | 0.009 | 2 |
Ga2O3 (mp-886) | 0.6746 | 0.000 | 2 |
Li4MnV(PO4)3 (mp-770137) | 0.5737 | 0.026 | 5 |
Na2TiZn2SiO7 (mp-13810) | 0.5106 | 0.000 | 5 |
Na2TiZn2GeO7 (mp-14065) | 0.5545 | 0.007 | 5 |
MgTi2Be3(SiO4)3 (mvc-10530) | 0.5686 | 0.235 | 5 |
Ti2Be3Zn(SiO4)3 (mvc-10526) | 0.5116 | 0.244 | 5 |
CaMg2TiAl2SiO10 (mp-534863) | 0.7178 | 0.026 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.5198 | 0.008 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mg_pv Mn_pv Ge_d O |
Final Energy/Atom-6.7201 eV |
Corrected Energy-292.3828 eV
-292.3828 eV = -268.8044 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 6.7234 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)