Final Magnetic Moment0.983 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-1.931 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.189 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. |
Density4.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4Ge5O12 + Fe2O3 + GeO2 |
Band Gap1.769 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 |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 275.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 201.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 188.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 301.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 141.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 235.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 301.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 235.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 282.9 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 141.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 251.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 330.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 235.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 188.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 150.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 269.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 107.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 261.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 215.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 87.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 235.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 174.6 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 141.5 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 269.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 330.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 301.6 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 201.1 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 206.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 235.8 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 107.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 282.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 330.1 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 269.9 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 301.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 282.9 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 275.7 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 150.8 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 282.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 141.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 87.3 |
BN (mp-984) | <1 0 0> | <0 1 0> | 150.8 |
BN (mp-984) | <1 1 0> | <1 0 0> | 141.5 |
BN (mp-984) | <1 1 1> | <1 0 0> | 141.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 47.2 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 261.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 330.1 |
Al (mp-134) | <1 1 0> | <0 1 0> | 301.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 251.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 282.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 301.6 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiPN3 (mp-989624) | 0.2453 | 0.014 | 3 |
CoGeO3 (mp-24885) | 0.2226 | 0.063 | 3 |
FeGeO3 (mp-25522) | 0.2530 | 0.459 | 3 |
MgGeO3 (mp-4819) | 0.2584 | 0.000 | 3 |
CoGeO3 (mp-561981) | 0.2197 | 0.063 | 3 |
MgNi(GeO3)2 (mvc-8347) | 0.2231 | 0.000 | 4 |
MgCo(GeO3)2 (mvc-8349) | 0.2993 | 0.000 | 4 |
MgV(GeO3)2 (mvc-8351) | 0.2726 | 0.023 | 4 |
MgMn(GeO3)2 (mvc-8582) | 0.2897 | 0.009 | 4 |
MgFe(GeO3)2 (mvc-8631) | 0.2700 | 0.000 | 4 |
Fe21O32 (mp-698578) | 0.6098 | 0.195 | 2 |
Fe43O64 (mp-705779) | 0.6226 | 0.120 | 2 |
Fe5O8 (mp-543082) | 0.6031 | 0.163 | 2 |
Al2O3 (mp-7048) | 0.5801 | 0.009 | 2 |
Ga2O3 (mp-886) | 0.5688 | 0.000 | 2 |
Li4Mn3Nb3(TeO8)2 (mp-778817) | 0.5670 | 0.090 | 5 |
Na2TiZn2SiO7 (mp-13810) | 0.4030 | 0.000 | 5 |
Na2TiZn2GeO7 (mp-14065) | 0.4865 | 0.007 | 5 |
Ti2Be3Zn(SiO4)3 (mvc-10526) | 0.5801 | 0.244 | 5 |
Li4Nb3Co3(TeO8)2 (mp-775693) | 0.5828 | 0.075 | 5 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.5769 | 0.008 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Ge_d O |
Final Energy/Atom-6.1661 eV |
Corrected Energy-137.2148 eV
-137.2148 eV = -123.3214 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 5.4660 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)