Final Magnetic Moment1.314 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-2.398 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.150 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. |
Density3.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMo2(PO4)3 |
Band Gap0.888 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/m [12] |
Hall-C 2y |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 -1> | 118.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 133.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 88.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 127.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 355.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 177.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 88.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 127.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 266.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 133.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 177.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 88.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 133.1 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 118.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 133.1 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 177.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 310.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 229.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 310.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 221.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 355.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 266.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 310.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 355.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 221.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 310.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 310.6 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 221.9 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 310.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 310.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 133.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 133.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 310.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 44.4 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 310.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 133.1 |
SiC (mp-7631) | <1 1 0> | <1 0 -1> | 237.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 229.6 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 229.6 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 221.9 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 310.6 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 310.6 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 229.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 355.0 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 133.1 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 355.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 310.6 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 1> | 254.9 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 310.6 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 355.0 |
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 |
---|---|---|---|
Cr3(P2O7)2 (mp-569271) | 0.3808 | 0.001 | 3 |
Cr3(P2O7)2 (mp-774562) | 0.3894 | 0.001 | 3 |
Mn(PO3)2 (mp-558444) | 0.3825 | 0.000 | 3 |
Mn(PO3)2 (mp-629738) | 0.3824 | 0.000 | 3 |
Co(PO3)2 (mp-622109) | 0.4023 | 0.064 | 3 |
LiMo2(PO4)3 (mp-697773) | 0.3094 | 0.150 | 4 |
LiSb(PO3)4 (mp-504207) | 0.3743 | 0.016 | 4 |
LiZr2(PO4)3 (mp-773068) | 0.3684 | 0.012 | 4 |
LiNb(PO3)4 (mp-757464) | 0.3846 | 0.089 | 4 |
LiMo2(PO4)3 (mp-704540) | 0.3450 | 0.037 | 4 |
Mo4O11 (mp-565865) | 0.7400 | 0.026 | 2 |
Cr5O12 (mp-19575) | 0.6604 | 0.142 | 2 |
VO2 (mvc-6918) | 0.7209 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6894 | 0.281 | 2 |
LiMgCr3(SO4)6 (mp-769554) | 0.4095 | 0.229 | 5 |
LiZnCr3(SO4)6 (mp-769549) | 0.4136 | 0.010 | 5 |
Li3Cr13Ni3(SO4)24 (mp-743984) | 0.4188 | 0.009 | 5 |
LiSn3Sb(PO4)6 (mp-761694) | 0.3942 | 0.007 | 5 |
LiMgCr3(SO4)6 (mp-694995) | 0.4150 | 0.319 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.3975 | 0.257 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.5111 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5296 | 0.020 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.4906 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.5167 | 0.015 | 6 |
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-7.0496 eV |
Corrected Energy-284.7640 eV
-284.7640 eV = -253.7850 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)