Final Magnetic Moment2.000 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-2.702 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.193 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. |
Density2.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCrPO4F + Li3CrF6 + CrF3 |
Band Gap2.403 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 1 0> | 338.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 166.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 199.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 241.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 338.6 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 338.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 251.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 338.6 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 227.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 99.8 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 103.0 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 338.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 193.5 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 338.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 103.0 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 227.5 |
BN (mp-984) | <0 0 1> | <0 1 0> | 241.8 |
BN (mp-984) | <1 0 0> | <0 1 0> | 338.6 |
BN (mp-984) | <1 0 1> | <0 1 1> | 221.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 299.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 227.5 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 251.0 |
Al (mp-134) | <1 1 1> | <0 1 0> | 338.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 166.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 338.6 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 241.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 -1> | 125.5 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 241.8 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 290.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 299.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 299.4 |
LaF3 (mp-905) | <0 0 1> | <1 1 0> | 227.5 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 299.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 205.9 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 338.6 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 125.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 290.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 166.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 199.6 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 145.1 |
Te2W (mp-22693) | <1 1 1> | <1 1 0> | 113.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 205.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 241.8 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 338.6 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 110.9 |
BN (mp-984) | <1 1 0> | <1 1 -1> | 134.5 |
BN (mp-984) | <1 1 1> | <1 1 -1> | 134.5 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 221.8 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 290.2 |
C (mp-66) | <1 0 0> | <1 0 0> | 103.0 |
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 |
---|---|---|---|
Mg3(PO6)2 (mp-867981) | 0.5973 | 0.555 | 3 |
Cs2Nb4O11 (mp-581217) | 0.6037 | 0.000 | 3 |
Cr3(P2O7)2 (mp-540180) | 0.6260 | 0.226 | 3 |
Cr2P3O11 (mp-31719) | 0.6121 | 0.080 | 3 |
Cr3(P2O7)2 (mp-775249) | 0.6234 | 0.226 | 3 |
LiMn2(PO5)2 (mp-767816) | 0.5305 | 0.074 | 4 |
LiCrPO5 (mp-761420) | 0.4465 | 0.162 | 4 |
LiVPO5 (mp-761362) | 0.5299 | 0.171 | 4 |
LiP2WO8 (mp-765954) | 0.5027 | 0.065 | 4 |
LiMnPO5 (mp-761606) | 0.4845 | 0.128 | 4 |
FeO2 (mvc-11999) | 0.7065 | 0.720 | 2 |
CrO2 (mvc-11581) | 0.6746 | 0.166 | 2 |
VO2 (mvc-5310) | 0.7029 | 0.254 | 2 |
VO2 (mp-777469) | 0.7252 | 0.038 | 2 |
VO2 (mvc-6918) | 0.6816 | 0.095 | 2 |
VCrP2(HO5)2 (mp-766804) | 0.5596 | 0.046 | 5 |
Li3V4P2O8F9 (mp-762790) | 0.3981 | 0.087 | 5 |
LiCrPO4F (mp-770575) | 0.4855 | 0.054 | 5 |
MnVP2(HO5)2 (mp-766980) | 0.5603 | 0.046 | 5 |
VFeP2(HO5)2 (mp-765969) | 0.5645 | 0.052 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5899 | 0.257 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6917 | 0.331 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.7440 | 0.000 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6645 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv P O F |
Final Energy/Atom-6.3119 eV |
Corrected Energy-355.5595 eV
-355.5595 eV = -328.2189 eV (uncorrected energy) - 16.1040 eV (MP Advanced Correction) - 11.2366 eV (MP Anion 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)