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 OrderingFM |
Formation Energy / Atom-2.576 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. |
Density3.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiV2(PO4)3 |
Band Gap1.097 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 MauguinC2/c [15] |
Hall-C 2yc |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 150.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 79.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 238.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 279.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 79.5 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 279.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 279.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 318.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 238.5 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 105.9 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 279.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 79.5 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 279.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 159.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 318.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 318.0 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 195.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 150.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 159.0 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 195.8 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 195.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 318.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 318.0 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 195.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 318.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 159.0 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 238.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 238.5 |
TeO2 (mp-2125) | <0 1 0> | <1 0 -1> | 139.5 |
TeO2 (mp-2125) | <1 1 0> | <1 0 1> | 195.8 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 318.0 |
TbScO3 (mp-31119) | <1 0 1> | <0 1 0> | 279.9 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 318.0 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 79.5 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 279.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 318.0 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 238.5 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 318.0 |
C (mp-66) | <1 0 0> | <1 0 0> | 318.0 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 279.9 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 318.0 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 150.2 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 79.5 |
Si (mp-149) | <1 0 0> | <0 0 1> | 150.2 |
Au (mp-81) | <1 0 0> | <1 0 0> | 159.0 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 318.0 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 79.5 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 279.9 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 318.0 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 150.2 |
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 |
---|---|---|---|
MnCrO4 (mp-780641) | 0.4417 | 0.104 | 3 |
Fe3(P2O7)2 (mvc-12221) | 0.3638 | 0.327 | 3 |
V3(P2O7)2 (mp-32416) | 0.3890 | 0.033 | 3 |
Mn3(P2O7)2 (mp-694554) | 0.4487 | 0.162 | 3 |
Fe3(P2O7)2 (mp-540486) | 0.3659 | 0.327 | 3 |
V4Zn(PO4)6 (mvc-12911) | 0.3866 | 0.038 | 4 |
LiV2(PO4)3 (mp-762180) | 0.3562 | 0.071 | 4 |
LiMn2(PO4)3 (mp-32012) | 0.2706 | 0.089 | 4 |
LiNi2(PO4)3 (mp-32337) | 0.3764 | 0.285 | 4 |
LiCr2(PO4)3 (mp-31646) | 0.2847 | 0.104 | 4 |
CrO2 (mvc-11581) | 0.6654 | 0.351 | 2 |
VO2 (mvc-6918) | 0.6481 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6706 | 0.387 | 2 |
MnFeCo(PO4)3 (mp-764410) | 0.5016 | 0.027 | 5 |
MnFeCo(PO4)3 (mp-764392) | 0.4913 | 0.028 | 5 |
MnFeCo(PO4)3 (mp-763496) | 0.4803 | 0.026 | 5 |
MnFeCo(PO4)3 (mp-764415) | 0.4944 | 0.035 | 5 |
K2CoP2WO10 (mp-645301) | 0.5115 | 0.062 | 5 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6770 | 0.080 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5956 | 0.003 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.6342 | 0.001 | 6 |
NaLiMn2Fe4(PO4)6 (mp-777193) | 0.5186 | 0.031 | 6 |
Na5CaAl5Fe(SiO3)12 (mp-744927) | 0.6420 | 0.034 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv P O |
Final Energy/Atom-7.2369 eV |
Corrected Energy-283.8154 eV
Uncorrected energy = -260.5274 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.700 eV/atom x 4.0 atoms) = -6.8000 eV
Corrected energy = -283.8154 eV
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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)