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-2.551 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.063 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. |
Density3.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMo2(PO4)3 + Li3PO4 |
Band Gap1.763 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 MauguinP21 [4] |
HallP 2yb |
Point Group2 |
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> | <0 1 0> | 259.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 173.2 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 228.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 188.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 296.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 142.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 185.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 296.5 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 285.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 333.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 222.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 43.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 303.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 216.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 142.7 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 259.5 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 296.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 285.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 296.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 162.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 303.1 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 162.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 129.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 285.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 142.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 346.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 296.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 251.5 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 185.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 129.9 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 241.3 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 314.4 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 219.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 296.5 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 251.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 243.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 259.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 -1> | 285.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 259.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 188.7 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 267.3 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 296.5 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 243.1 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 222.4 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 292.0 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 259.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 43.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 129.9 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 216.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 185.3 |
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 |
---|---|---|---|
PRhO4 (mp-28870) | 0.4755 | 0.000 | 3 |
Cr3(P2O7)2 (mp-774562) | 0.5157 | 0.001 | 3 |
Ni7(PO4)6 (mp-32385) | 0.4752 | 0.102 | 3 |
FeAsO4 (mp-19398) | 0.5134 | 0.000 | 3 |
CrPO4 (mp-19401) | 0.5029 | 0.000 | 3 |
Li3Ti2(PO4)3 (mp-781803) | 0.3537 | 0.062 | 4 |
Li3Fe2(PO4)3 (mp-853256) | 0.3516 | 0.012 | 4 |
Li3Ni2(PO4)3 (mp-504139) | 0.3952 | 0.242 | 4 |
Li2Cr(PO4)2 (mp-540287) | 0.2805 | 0.134 | 4 |
Li2Mo(PO4)2 (mp-697748) | 0.3126 | 0.063 | 4 |
CrO2 (mvc-11581) | 0.6657 | 0.166 | 2 |
VO2 (mp-777469) | 0.6033 | 0.038 | 2 |
Cr5O12 (mp-19575) | 0.6895 | 0.142 | 2 |
VO2 (mvc-6918) | 0.6041 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.5206 | 0.281 | 2 |
Li6MnV3(PO4)6 (mp-764655) | 0.4316 | 0.098 | 5 |
Li3MnV(PO4)3 (mp-772102) | 0.4177 | 0.145 | 5 |
Li3MnV(PO4)3 (mp-775267) | 0.4129 | 0.045 | 5 |
Li2MnV(PO4)3 (mp-770055) | 0.4453 | 0.030 | 5 |
Li2Cr3Ni(SO4)6 (mp-772687) | 0.4415 | 0.304 | 5 |
Li4TiNi3Sn2(PO4)6 (mp-778249) | 0.5605 | 0.173 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5437 | 0.257 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5793 | 0.020 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.4589 | 0.331 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.5713 | 0.000 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5542 | 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-6.8526 eV |
Corrected Energy-196.4652 eV
-196.4652 eV = -178.1666 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 7.0620 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)