Final Magnetic Moment0.001 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-2.488 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. |
Density3.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiPO3 + Ge5P6O25 + Li4P2O7 |
Band Gap3.631 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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 181.3 |
C (mp-48) | <1 1 1> | <0 0 1> | 241.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 302.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 241.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 60.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 241.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 60.4 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 181.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 302.1 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 241.7 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 60.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 60.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 174.1 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 241.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 241.7 |
BN (mp-984) | <1 1 1> | <0 0 1> | 241.7 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 302.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 302.1 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 181.3 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 60.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 181.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 181.3 |
Mg (mp-153) | <0 0 1> | <1 0 1> | 184.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 241.7 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 174.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 302.1 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 60.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 60.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 174.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 302.1 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 181.3 |
Au (mp-81) | <1 1 0> | <0 0 1> | 302.1 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 241.7 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 241.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 302.1 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 181.3 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 302.1 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 302.1 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 174.1 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 181.3 |
Au (mp-81) | <1 0 0> | <1 0 0> | 174.1 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 181.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 302.1 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 174.1 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 241.7 |
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 302.1 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 181.3 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 241.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 174.1 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 241.7 |
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 |
---|---|---|---|
Mn2Cr3O12 (mp-764449) | 0.5005 | 0.027 | 3 |
MnPO4 (mp-773411) | 0.2812 | 0.050 | 3 |
VPO4 (mp-861584) | 0.4240 | 0.076 | 3 |
Cr3AgO8 (mp-560237) | 0.4552 | 0.000 | 3 |
Cr3(CuO6)2 (mp-764630) | 0.5072 | 0.058 | 3 |
LiGe2(PO4)3 (mp-541272) | 0.1157 | 0.002 | 4 |
Mn5Co(PO4)6 (mp-772281) | 0.2132 | 0.052 | 4 |
NaZr2(AsO4)3 (mp-553912) | 0.2044 | 0.000 | 4 |
LiCo2(PO4)3 (mp-762308) | 0.1618 | 0.099 | 4 |
LiMn2(PO4)3 (mp-32016) | 0.1800 | 0.010 | 4 |
Cr5O12 (mp-773920) | 0.6297 | 0.000 | 2 |
Nb2O5 (mp-776896) | 0.7122 | 0.059 | 2 |
Mo4O11 (mp-565865) | 0.7279 | 0.005 | 2 |
V5O12 (mp-778252) | 0.6431 | 0.003 | 2 |
Mn3CrCu2(PO4)6 (mp-775289) | 0.1992 | 0.057 | 5 |
Ti3VCu2(PO4)6 (mp-761425) | 0.2323 | 0.016 | 5 |
Mn3CoCu2(PO4)6 (mp-763154) | 0.2024 | 0.072 | 5 |
Li2Ti3Co(PO4)6 (mp-763153) | 0.2023 | 0.032 | 5 |
CaTiCr(PO4)3 (mvc-9200) | 0.2523 | 0.000 | 5 |
Zr12Si2Bi2P16PbO72 (mp-693759) | 0.5099 | 0.009 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.2832 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.4880 | 0.015 | 6 |
Na2LiTi3Al(PO4)6 (mp-769074) | 0.4078 | 0.011 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.3962 | 0.014 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ge_d P O |
Final Energy/Atom-6.8408 eV |
Corrected Energy-263.1250 eV
-263.1250 eV = -246.2700 eV (uncorrected energy) - 16.8550 eV (MP Anion 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)