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-2.768 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density5.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiTaGeO5 |
Band Gap3.791 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 Classificationtrivial*
|
SubclassificationLCEBR†
|
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) | <1 0 0> | <1 0 1> | 216.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 252.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 248.9 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 151.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 202.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 124.4 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 50.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 186.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 248.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 160.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 311.1 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 202.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 252.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 240.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 202.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 252.8 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 252.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 240.5 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 202.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 186.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 186.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 186.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 202.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 248.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 186.7 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 248.9 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 252.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 240.5 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 202.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 315.4 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 202.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 311.1 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 189.5 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 50.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 126.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 189.2 |
BN (mp-984) | <1 1 0> | <0 1 0> | 101.1 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 202.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 50.6 |
Al (mp-134) | <1 1 0> | <1 0 0> | 186.7 |
Al (mp-134) | <1 1 1> | <0 1 0> | 202.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 202.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 124.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 311.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 248.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 315.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 248.9 |
SiC (mp-7631) | <1 0 1> | <0 1 1> | 242.5 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 248.9 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 252.3 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiFeF3 (mp-777622) | 0.7019 | 0.052 | 3 |
Li2Ge4O9 (mp-1020012) | 0.6803 | 0.031 | 3 |
Li3AlF6 (mp-15254) | 0.6735 | 0.000 | 3 |
Zn3(AsO4)2 (mp-16834) | 0.5531 | 0.000 | 3 |
Co3(PO4)2 (mp-608109) | 0.7022 | 0.000 | 3 |
Li3MnP2O9 (mp-868600) | 0.5806 | 0.099 | 4 |
LiMnPO5 (mp-761618) | 0.5391 | 0.166 | 4 |
LiFePO5 (mp-761489) | 0.5500 | 0.308 | 4 |
ZnFeSiO5 (mvc-14037) | 0.4880 | 0.127 | 4 |
Li3CrP2O9 (mp-540458) | 0.5606 | 0.082 | 4 |
Li4VP2(O4F)2 (mp-782668) | 0.7059 | 0.026 | 5 |
Li3Ni2P2(O4F)2 (mp-762256) | 0.7281 | 0.044 | 5 |
LiCrPO4F (mp-25501) | 0.7018 | 0.000 | 5 |
LiMnPO4F (mp-25552) | 0.7385 | 0.000 | 5 |
LiNiPO4F (mp-504104) | 0.6636 | 0.099 | 5 |
Li2VCrP2(O4F)2 (mp-861714) | 0.7350 | 0.089 | 6 |
Li2VCrP2(O4F)2 (mp-763890) | 0.7430 | 0.077 | 6 |
Li2VCrP2(O4F)2 (mp-763877) | 0.7330 | 0.100 | 6 |
Li2VCrP2(O4F)2 (mp-767024) | 0.7443 | 0.005 | 6 |
Li2MnVP2(O4F)2 (mp-776709) | 0.7379 | 0.024 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ta_pv Ge_d O |
Final Energy/Atom-7.7191 eV |
Corrected Energy-130.5280 eV
-130.5280 eV = -123.5051 eV (uncorrected energy) - 7.0229 eV (MP Anion Correction)
|
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)