Final Magnetic Moment6.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-2.663 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.029 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. |
Density3.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Cr2(PO4)3 + LiCrP2O7 + Li4P2O7 |
Band Gap2.319 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%)
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] |
---|---|---|---|
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 301.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 301.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 301.8 |
BN (mp-984) | <0 0 1> | <0 1 1> | 288.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 301.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 206.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 181.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 295.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 236.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 181.1 |
Al (mp-134) | <1 0 0> | <0 1 0> | 275.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 181.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 181.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 301.8 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 259.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 288.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 295.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 181.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 288.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 301.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 181.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 241.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 181.1 |
CdS (mp-672) | <1 0 1> | <0 1 -1> | 259.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 301.8 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 206.4 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 236.5 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 275.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 241.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 301.8 |
TiO2 (mp-2657) | <1 0 1> | <0 1 -1> | 259.7 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 206.4 |
C (mp-66) | <1 0 0> | <0 1 0> | 206.4 |
C (mp-66) | <1 1 0> | <1 0 1> | 236.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 275.2 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 181.1 |
Mg (mp-153) | <1 1 0> | <1 1 -1> | 259.7 |
Mg (mp-153) | <0 0 1> | <1 0 1> | 236.5 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 301.8 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 1> | 288.7 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 295.3 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 241.4 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 301.8 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 295.3 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 181.1 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 181.1 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 301.8 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 181.1 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 181.1 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 295.3 |
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 |
---|---|---|---|
Ni7(P2O7)4 (mp-779819) | 0.4963 | 0.019 | 3 |
Cr2PO5 (mp-770913) | 0.4970 | 0.049 | 3 |
Ni6P7O24 (mp-504372) | 0.5079 | 0.009 | 3 |
Cr4Si4O13 (mp-768078) | 0.4828 | 0.139 | 3 |
MgSiO3 (mp-1020117) | 0.5282 | 0.029 | 3 |
Li2FeP2O7 (mp-850262) | 0.3157 | 0.000 | 4 |
Li2NiP2O7 (mp-764152) | 0.2979 | 0.189 | 4 |
Li5Mo2P5O18 (mp-585269) | 0.2073 | 0.240 | 4 |
Li2Ni3(P2O7)2 (mp-32395) | 0.3220 | 0.021 | 4 |
Li5V2P5O18 (mp-32510) | 0.1669 | 0.020 | 4 |
Li4VP2(O4F)2 (mp-782668) | 0.6148 | 0.026 | 5 |
Li7MnP4O14F (mp-762708) | 0.5063 | 0.151 | 5 |
Li7FeP4O14F (mp-762690) | 0.4720 | 0.126 | 5 |
Li2V2SiGeO10 (mp-771932) | 0.6231 | 0.046 | 5 |
LiCuPO4F (mp-25405) | 0.6189 | 0.045 | 5 |
Li2MnVP2(O4F)2 (mp-776788) | 0.6733 | 0.185 | 6 |
Li2MnVP2(O4F)2 (mp-777436) | 0.6653 | 0.150 | 6 |
Li2MnVP2(O4F)2 (mp-777197) | 0.6728 | 0.200 | 6 |
Li2MnVP2(O4F)2 (mp-777194) | 0.6754 | 0.142 | 6 |
Li2MnVP2(O4F)2 (mp-777203) | 0.6398 | 0.101 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv O P Cr_pv |
Final Energy/Atom-6.9405 eV |
Corrected Energy-449.7619 eV
-449.7619 eV = -416.4274 eV (uncorrected energy) - 25.2824 eV (MP Anion Correction) - 8.0520 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)