Final Magnetic Moment1.209 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-2.561 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.186 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. |
Density3.17 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 Gap1.363 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 209.1 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 295.1 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 221.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 -1> | 300.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 256.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 265.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 205.5 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 225.4 |
LiF (mp-1138) | <1 1 0> | <0 1 -1> | 218.3 |
Te2W (mp-22693) | <1 0 0> | <1 1 -1> | 300.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 221.3 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 295.1 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 150.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 -1> | 225.4 |
BN (mp-984) | <1 1 1> | <0 1 -1> | 272.9 |
Al (mp-134) | <1 0 0> | <1 1 -1> | 225.4 |
Al (mp-134) | <1 1 0> | <1 1 -1> | 225.4 |
TeO2 (mp-2125) | <1 0 0> | <0 1 -1> | 218.3 |
TeO2 (mp-2125) | <1 1 0> | <1 1 -1> | 300.5 |
SiC (mp-7631) | <1 0 0> | <0 1 -1> | 327.5 |
SiC (mp-7631) | <1 0 1> | <0 1 -1> | 327.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 256.9 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 225.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 205.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 159.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 221.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 102.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 300.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 225.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 -1> | 225.4 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 308.3 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 265.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 154.1 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 300.5 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 150.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 308.8 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 257.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 89.2 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 267.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 308.3 |
Ag (mp-124) | <1 1 0> | <0 1 -1> | 218.3 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 -1> | 300.5 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 0> | 225.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 154.4 |
BN (mp-984) | <1 0 0> | <0 1 -1> | 327.5 |
BN (mp-984) | <1 0 1> | <0 1 -1> | 218.3 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 256.9 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 267.6 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 205.5 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 256.9 |
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) | 0.5762 | 0.007 | 3 |
Ni7(P2O7)4 (mp-779819) | 0.5221 | 0.019 | 3 |
Cr5(PO4)4 (mp-540446) | 0.6010 | 0.007 | 3 |
Fe5(P3O11)2 (mp-31872) | 0.5487 | 0.366 | 3 |
Mn5(P3O11)2 (mp-31954) | 0.5477 | 0.065 | 3 |
Li3Mn4(PO4)6 (mp-767614) | 0.3860 | 0.024 | 4 |
Li3Cr4(PO4)6 (mp-868663) | 0.4096 | 0.026 | 4 |
LiCr2(PO5)2 (mp-767583) | 0.3413 | 0.109 | 4 |
LiMn2(PO4)3 (mp-32004) | 0.3682 | 0.023 | 4 |
LiMn2(PO4)3 (mp-32031) | 0.3986 | 0.024 | 4 |
LiFeP2HO8 (mp-762277) | 0.5345 | 0.268 | 5 |
Li2MnV(PO4)3 (mp-771372) | 0.5483 | 0.240 | 5 |
LiMgAl3(SeO4)6 (mp-532676) | 0.4616 | 0.010 | 5 |
ZrCrCu2(PO4)3 (mp-743605) | 0.5087 | 0.145 | 5 |
NaMg3Al(MoO4)5 (mp-561496) | 0.4156 | 0.010 | 5 |
LiVCrP2(O4F)2 (mp-767700) | 0.1059 | 0.047 | 6 |
LiVCrP2(O4F)2 (mp-868574) | 0.1278 | 0.006 | 6 |
LiVCrP2(O4F)2 (mp-767223) | 0.1312 | 0.108 | 6 |
LiVCrP2(O4F)2 (mp-765305) | 0.1384 | 0.139 | 6 |
LiVCrP2(O4F)2 (mp-765077) | 0.1201 | 0.088 | 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-6.8663 eV |
Corrected Energy-224.6156 eV
-224.6156 eV = -205.9889 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 7.3900 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)