Final Magnetic Moment0.050 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.345 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.202 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. |
Density3.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMo2(PO4)3 |
Band Gap1.377 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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 1 0> | 236.1 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 237.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 208.1 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 78.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 236.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 277.5 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 281.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 277.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 63.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 -1> | 249.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 138.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 318.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 236.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 157.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 314.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 191.2 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 107.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 63.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 277.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 191.2 |
CdS (mp-672) | <0 0 1> | <1 -1 0> | 228.5 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 236.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 277.5 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 214.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 254.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 277.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 318.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 191.2 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 236.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 318.6 |
BN (mp-984) | <0 0 1> | <1 -1 1> | 131.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 208.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 236.1 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 157.4 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 63.7 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 236.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 -1 0> | 228.5 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 191.2 |
PbSe (mp-2201) | <1 1 0> | <1 0 -1> | 107.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 277.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 191.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 277.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 236.1 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 191.2 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 254.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 -1> | 249.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 127.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 254.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 191.2 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 277.5 |
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 |
---|---|---|---|
MnCrO4 (mp-769911) | 0.4844 | 0.073 | 3 |
Ti5(PO5)4 (mp-559530) | 0.4763 | 0.000 | 3 |
MgCrO4 (mp-540704) | 0.4872 | 0.902 | 3 |
MnV5O12 (mp-776190) | 0.4912 | 0.061 | 3 |
VInO4 (mp-541501) | 0.4723 | 0.020 | 3 |
LiFe2(PO4)3 (mp-540117) | 0.1055 | 0.093 | 4 |
LiMo2(PO4)3 (mp-32047) | 0.1511 | 0.000 | 4 |
LiP3(WO6)2 (mp-763532) | 0.1417 | 0.126 | 4 |
LiV2(PO4)3 (mp-849376) | 0.2149 | 0.065 | 4 |
LiCr2(PO4)3 (mp-31631) | 0.1624 | 0.098 | 4 |
VO2 (mvc-6918) | 0.7456 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.7127 | 0.281 | 2 |
Li2MnV(PO4)3 (mp-770134) | 0.3793 | 0.028 | 5 |
ZrCrCu2(PO4)3 (mp-743605) | 0.2304 | 0.145 | 5 |
LiMgAl3(SO4)6 (mp-677680) | 0.2879 | 0.017 | 5 |
Li2MnV(PO4)3 (mp-770169) | 0.3512 | 0.026 | 5 |
LiMgCr3(SO4)6 (mp-694995) | 0.3387 | 0.319 | 5 |
LiVFeP2(O4F)2 (mp-777635) | 0.4791 | 0.028 | 6 |
NaLi5Ti3Cr3(PO4)9 (mp-744549) | 0.4825 | 0.059 | 6 |
LiVCrP2(O4F)2 (mp-868574) | 0.4859 | 0.006 | 6 |
LiVCrP2(O4F)2 (mp-767223) | 0.4649 | 0.108 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.3750 | 0.114 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7092 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Li_sv Mo_pv P O |
Final Energy/Atom-6.9966 eV |
Corrected Energy-282.8578 eV
-282.8578 eV = -251.8788 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 14.1240 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)