Final Magnetic Moment0.989 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.485 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.061 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. |
Density3.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMo(PO4)2 |
Band Gap1.356 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/c [14] |
Hall-P 2ybc |
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] |
---|---|---|---|
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 86.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 356.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 280.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 259.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 198.7 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 178.4 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 123.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 321.1 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 321.1 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 247.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 141.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 178.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 142.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 249.7 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 249.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 321.1 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 321.1 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 198.7 |
BN (mp-984) | <0 0 1> | <0 1 0> | 249.7 |
BN (mp-984) | <1 0 0> | <0 1 0> | 285.4 |
BN (mp-984) | <1 0 1> | <0 1 0> | 321.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 178.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 178.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 172.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 356.7 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 280.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 249.7 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 356.7 |
Al (mp-134) | <1 0 0> | <0 1 0> | 249.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 198.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 141.2 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 178.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 285.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 321.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 259.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 86.4 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 249.7 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 285.4 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 321.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 214.0 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 321.1 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 285.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 141.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 249.7 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 249.7 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 249.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 141.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 249.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 285.4 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 198.7 |
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 |
---|---|---|---|
Cr3(P2O7)2 (mp-569271) | 0.4104 | 0.001 | 3 |
Cr3(P2O7)2 (mp-774562) | 0.4158 | 0.001 | 3 |
Fe2(SeO4)3 (mp-541297) | 0.4305 | 0.232 | 3 |
Cr3AgO8 (mp-560237) | 0.4026 | 0.000 | 3 |
Cr3(NiO6)2 (mp-776703) | 0.4565 | 0.113 | 3 |
LiV(PO4)2 (mp-767644) | 0.3385 | 0.085 | 4 |
V4Zn(PO4)6 (mvc-12911) | 0.3720 | 0.038 | 4 |
LiV(PO4)2 (mp-767789) | 0.1938 | 0.077 | 4 |
LiMn(PO4)2 (mp-767215) | 0.3755 | 0.168 | 4 |
LiCr2(PO4)3 (mp-778036) | 0.3775 | 0.168 | 4 |
Cr5O12 (mp-773920) | 0.7075 | 0.000 | 2 |
Nb2O5 (mp-776896) | 0.6884 | 0.059 | 2 |
Mo4O11 (mp-565865) | 0.7331 | 0.025 | 2 |
V5O12 (mp-778252) | 0.6897 | 0.024 | 2 |
MoO2 (mvc-6944) | 0.7194 | 0.387 | 2 |
LiCo3Sb(PO4)6 (mp-764378) | 0.4706 | 0.084 | 5 |
LiMgCr3(SO4)6 (mp-769554) | 0.4640 | 0.229 | 5 |
LiZnCr3(SO4)6 (mp-769549) | 0.4717 | 0.010 | 5 |
Li3Cr13Ni3(SO4)24 (mp-743984) | 0.4686 | 0.009 | 5 |
LiCr3Ni(SO4)6 (mp-767547) | 0.4700 | 0.008 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.4275 | 0.003 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.5454 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.5341 | 0.015 | 6 |
Na2LiTi3Al(PO4)6 (mp-769074) | 0.5328 | 0.011 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.5516 | 0.014 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7477 | 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-6.9862 eV |
Corrected Energy-371.9350 eV
-371.9350 eV = -335.3377 eV (uncorrected energy) - 22.4733 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)