Final Magnetic Moment0.052 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-2.433 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.147 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. |
Density2.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCrP2O7 + LiPO3 + O2 |
Band Gap0.283 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] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <1 0 -1> | 113.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 203.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 244.3 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 288.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 203.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 197.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 296.3 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 261.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 288.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 -1 1> | 263.8 |
CdS (mp-672) | <1 0 0> | <1 -1 1> | 263.8 |
CdS (mp-672) | <1 1 1> | <0 1 -1> | 259.3 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 271.7 |
GaSe (mp-1943) | <0 0 1> | <1 -1 1> | 263.8 |
BN (mp-984) | <0 0 1> | <0 1 1> | 192.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 305.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 237.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 183.2 |
SiC (mp-7631) | <1 0 1> | <1 0 1> | 237.3 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 237.3 |
TiO2 (mp-2657) | <1 0 1> | <1 0 -1> | 227.1 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 1> | 288.0 |
C (mp-66) | <1 0 0> | <0 1 0> | 203.8 |
C (mp-66) | <1 1 0> | <1 -1 0> | 236.3 |
Mg (mp-153) | <0 0 1> | <1 0 1> | 237.3 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 296.3 |
TbScO3 (mp-31119) | <0 1 1> | <1 -1 1> | 263.8 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 1> | 288.0 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 305.4 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 296.3 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 271.7 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 296.3 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 183.2 |
Ga2O3 (mp-886) | <0 1 0> | <1 1 1> | 141.4 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 271.7 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 0> | 271.7 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 305.4 |
Au (mp-81) | <1 0 0> | <1 -1 1> | 263.8 |
WS2 (mp-224) | <0 0 1> | <1 0 1> | 237.3 |
Si (mp-149) | <1 0 0> | <0 1 0> | 203.8 |
Si (mp-149) | <1 1 0> | <1 0 0> | 296.3 |
Au (mp-81) | <1 1 0> | <0 1 0> | 271.7 |
C (mp-48) | <1 1 0> | <1 0 1> | 237.3 |
WSe2 (mp-1821) | <1 0 1> | <0 0 1> | 244.3 |
C (mp-48) | <0 0 1> | <1 0 1> | 237.3 |
C (mp-48) | <1 0 0> | <0 0 1> | 305.4 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 244.3 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 305.4 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 1> | 118.7 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 305.4 |
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 |
---|---|---|---|
Fe7(P2O7)4 (mp-650224) | 0.4510 | 0.007 | 3 |
Ni7(P2O7)4 (mp-779819) | 0.3457 | 0.019 | 3 |
Ni6P7O24 (mp-504372) | 0.4183 | 0.009 | 3 |
Cr4Si4O13 (mp-768078) | 0.4230 | 0.139 | 3 |
Mn5(P3O11)2 (mp-31954) | 0.3748 | 0.065 | 3 |
Li3V2P5O18 (mp-697772) | 0.3329 | 0.092 | 4 |
LiCoP2O7 (mp-504214) | 0.2992 | 0.041 | 4 |
LiNiP2O7 (mp-32374) | 0.3582 | 0.075 | 4 |
LiMnP2O7 (mp-849355) | 0.3451 | 0.004 | 4 |
Li2Ni3(P2O7)2 (mp-694756) | 0.3592 | 0.021 | 4 |
Li3MnV(PO4)3 (mp-774954) | 0.5697 | 0.241 | 5 |
LiMn2P2(O4F)2 (mp-763273) | 0.5585 | 0.481 | 5 |
Li7Cr3Co(PO4)6 (mp-780115) | 0.5681 | 0.105 | 5 |
LiMnPO4F (mp-25552) | 0.5605 | 0.000 | 5 |
LiCuPO4F (mp-25405) | 0.5051 | 0.045 | 5 |
LiVCrP2(O4F)2 (mp-767689) | 0.5523 | 0.186 | 6 |
LiMnVP2(O4F)2 (mp-778336) | 0.4941 | 0.002 | 6 |
LiVFeP2(O4F)2 (mp-777635) | 0.5183 | 0.028 | 6 |
LiVCrP2(O4F)2 (mp-868574) | 0.5488 | 0.006 | 6 |
LiVCrP2(O4F)2 (mp-765305) | 0.5537 | 0.139 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6934 | 0.068 | 7 |
KNa2LiTi2Fe2(SiO3)8 (mp-542926) | 0.7432 | 0.071 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv P O |
Final Energy/Atom-6.8796 eV |
Corrected Energy-418.5921 eV
-418.5921 eV = -385.2577 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)