Final Magnetic Moment1.870 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-2.333 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.127 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. |
Density3.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVO2 + Mn2V2O7 + Li3V2P4(HO8)2 + LiMnPO4 + Li3PO4 + H2O |
Band Gap0.000 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 [1] |
HallP 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 284.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 206.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 111.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 271.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 326.1 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 334.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 217.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 326.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 271.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 326.1 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 0> | 250.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 241.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 222.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 222.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 -1> | 252.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 163.1 |
LiF (mp-1138) | <1 0 0> | <1 -1 0> | 250.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 271.8 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 278.5 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 213.0 |
BN (mp-984) | <0 0 1> | <0 1 0> | 334.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 163.1 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 163.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 271.8 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 334.2 |
C (mp-66) | <1 1 0> | <0 1 0> | 334.2 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 222.8 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 222.8 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 326.1 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 278.5 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 326.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 163.1 |
LiF (mp-1138) | <1 1 0> | <1 1 -1> | 259.1 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 334.2 |
YVO4 (mp-19133) | <1 1 1> | <1 -1 0> | 250.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 271.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 278.5 |
BN (mp-984) | <1 1 1> | <1 0 0> | 103.2 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 278.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 278.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 222.8 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 222.8 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 163.1 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 278.5 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 163.1 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 222.8 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 271.8 |
C (mp-66) | <1 0 0> | <0 1 0> | 278.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 271.8 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 167.1 |
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 |
---|---|---|---|
Cr2PO5 (mp-770913) | 0.6921 | 0.049 | 3 |
Fe4P2O9 (mp-637226) | 0.6015 | 0.391 | 3 |
Mn4P2O9 (mp-770499) | 0.5870 | 0.015 | 3 |
Cr4P2O9 (mp-773396) | 0.6156 | 0.230 | 3 |
Ni4P2O9 (mp-771899) | 0.6579 | 0.037 | 3 |
Li2Ni(PO4)2 (mp-540059) | 0.5704 | 0.200 | 4 |
Li3Sn3(PO4)4 (mp-758156) | 0.5748 | 0.071 | 4 |
Li4Mn2(PO4)3 (mp-764125) | 0.5803 | 0.041 | 4 |
Li3Sb3(PO4)4 (mp-758651) | 0.5471 | 0.064 | 4 |
Li3Sn3(PO4)4 (mp-757551) | 0.5036 | 0.059 | 4 |
LiVPHO5 (mp-767213) | 0.1724 | 0.000 | 5 |
LiCrPHO5 (mp-765883) | 0.1814 | 0.000 | 5 |
LiFePHO5 (mp-771864) | 0.1774 | 0.295 | 5 |
LiMnPHO5 (mp-769993) | 0.1712 | 0.000 | 5 |
LiFePHO5 (mp-705884) | 0.2896 | 0.087 | 5 |
Li2VFeP2(HO5)2 (mp-765061) | 0.1255 | 0.072 | 6 |
Li2MnVP2(HO5)2 (mp-849423) | 0.0787 | 0.027 | 6 |
Li2MnVP2(HO5)2 (mp-777149) | 0.1105 | 0.027 | 6 |
Li2MnVP2(HO5)2 (mp-778070) | 0.1236 | 0.123 | 6 |
Li2VCrP2(HO5)2 (mp-765059) | 0.1124 | 0.095 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv V_pv P H O |
Final Energy/Atom-6.6918 eV |
Corrected Energy-392.5120 eV
-392.5120 eV = -361.3548 eV (uncorrected energy) - 21.0687 eV (MP Anion Correction) - 10.0886 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)