Final Magnetic Moment2.109 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-2.658 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.088 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. |
Density3.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiV2(PO4)3 + LiCrPO4F + CrF3 |
Band Gap1.341 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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 -1> | 246.3 |
AlN (mp-661) | <1 0 0> | <0 1 -1> | 220.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 290.9 |
AlN (mp-661) | <1 1 0> | <0 1 -1> | 220.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 301.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 226.0 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 215.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 220.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 174.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 290.9 |
KCl (mp-23193) | <1 0 0> | <0 1 -1> | 294.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 290.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 301.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 226.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 226.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 226.0 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 246.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 290.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 150.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 174.6 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 301.3 |
Te2W (mp-22693) | <1 1 0> | <0 1 -1> | 220.5 |
Te2W (mp-22693) | <1 1 1> | <0 1 0> | 218.2 |
TePb (mp-19717) | <1 0 0> | <0 1 -1> | 294.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 164.2 |
Te2Mo (mp-602) | <1 0 0> | <0 1 -1> | 220.5 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 218.2 |
Ag (mp-124) | <1 1 1> | <1 0 -1> | 246.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 226.0 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 301.3 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 290.9 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 1> | 218.6 |
LaF3 (mp-905) | <1 0 0> | <0 1 -1> | 220.5 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 301.3 |
BN (mp-984) | <0 0 1> | <0 1 0> | 218.2 |
BN (mp-984) | <1 0 0> | <1 0 1> | 213.3 |
BN (mp-984) | <1 0 1> | <1 0 0> | 301.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 246.3 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 290.9 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 301.3 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 1> | 218.6 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 232.7 |
Ni (mp-23) | <1 1 0> | <1 1 -1> | 194.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 226.0 |
Al (mp-134) | <1 1 0> | <1 0 0> | 226.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 226.0 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 290.9 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 301.3 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 301.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 -1> | 220.5 |
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) | 0.6026 | 0.007 | 3 |
Ni7(P2O7)4 (mp-779819) | 0.5461 | 0.019 | 3 |
Ni6P7O24 (mp-504372) | 0.6223 | 0.009 | 3 |
Fe5(P3O11)2 (mp-31872) | 0.5568 | 0.366 | 3 |
Mn5(P3O11)2 (mp-31954) | 0.5535 | 0.065 | 3 |
Li3Mn4(PO4)6 (mp-767614) | 0.4281 | 0.024 | 4 |
Li3Cr4(PO4)6 (mp-868663) | 0.4447 | 0.029 | 4 |
LiCr2(PO5)2 (mp-767583) | 0.3548 | 0.111 | 4 |
LiMn2(PO4)3 (mp-32004) | 0.4162 | 0.023 | 4 |
LiMn2(PO4)3 (mp-32031) | 0.4395 | 0.024 | 4 |
LiFeP2HO8 (mp-762277) | 0.5313 | 0.268 | 5 |
Li2MnV(PO4)3 (mp-771372) | 0.5611 | 0.240 | 5 |
ZrCrCu2(PO4)3 (mp-743605) | 0.5480 | 0.145 | 5 |
NaMg3Al(MoO4)5 (mp-561496) | 0.4343 | 0.010 | 5 |
LiVCrP2(O4F)2 (mp-767689) | 0.1201 | 0.186 | 6 |
LiVCrP2(O4F)2 (mp-868574) | 0.1107 | 0.006 | 6 |
LiVCrP2(O4F)2 (mp-765305) | 0.0831 | 0.139 | 6 |
LiVCrP2(O4F)2 (mp-765118) | 0.0833 | 0.111 | 6 |
LiVCrP2(O4F)2 (mp-765173) | 0.0750 | 0.008 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Cr_pv P O F |
Final Energy/Atom-6.9633 eV |
Corrected Energy-341.2904 eV
-341.2904 eV = -313.3504 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 11.0850 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)