Final Magnetic Moment37.316 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-2.556 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density2.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 131.2 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 262.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 306.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 76.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 106.4 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 131.2 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 151.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 306.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 76.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 107.8 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 131.2 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 262.4 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 106.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 229.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 153.2 |
BN (mp-984) | <0 0 1> | <0 1 1> | 131.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 306.4 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 212.7 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 262.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 264.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 229.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 131.2 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 212.7 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 306.4 |
BN (mp-984) | <1 1 0> | <0 1 1> | 131.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 229.8 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 151.6 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 0> | 106.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 306.4 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 229.8 |
C (mp-66) | <1 1 0> | <1 0 0> | 107.8 |
C (mp-66) | <1 1 1> | <0 1 1> | 131.2 |
GaP (mp-2490) | <1 0 0> | <1 1 0> | 151.6 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 306.4 |
Ni (mp-23) | <1 1 0> | <0 1 1> | 262.4 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 106.4 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 151.6 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 76.6 |
CdSe (mp-2691) | <1 1 1> | <0 1 1> | 131.2 |
WSe2 (mp-1821) | <1 1 0> | <0 1 1> | 262.4 |
WSe2 (mp-1821) | <1 1 1> | <0 1 1> | 262.4 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 306.4 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 1> | 131.2 |
CaCO3 (mp-3953) | <1 0 0> | <0 1 1> | 262.4 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 106.4 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 1 0> | 151.6 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 76.6 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 306.4 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 229.8 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 76.6 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2V5O12 (mp-776871) | 0.4113 | 0.016 | 3 |
Li2Cr5O12 (mp-773797) | 0.3308 | 0.425 | 3 |
LiFeF4 (mp-777472) | 0.5243 | 0.092 | 3 |
FeMoO4 (mp-541843) | 0.5128 | 0.398 | 3 |
MgMoO4 (mp-19047) | 0.5035 | 0.000 | 3 |
Li2Cr3(FeO6)2 (mp-775129) | 0.2966 | 0.632 | 4 |
Li2Fe2(PO4)3 (mp-851285) | 0.1248 | 0.341 | 4 |
Li2Cr3(NiO6)2 (mp-780190) | 0.2983 | 0.070 | 4 |
Li2V2(PO4)3 (mp-853258) | 0.2308 | 0.085 | 4 |
Li2V2(PO4)3 (mp-32521) | 0.1553 | 0.014 | 4 |
V4O9 (mp-715664) | 0.7217 | 0.116 | 2 |
Li8Fe7Sn(PO4)12 (mp-777579) | 0.0638 | 0.159 | 5 |
Li8TiFe7(PO4)12 (mp-777217) | 0.0758 | 0.122 | 5 |
Li8Fe7Co(PO4)12 (mp-781112) | 0.1023 | 0.015 | 5 |
Li8Fe7Ni(PO4)12 (mp-781113) | 0.0981 | 0.017 | 5 |
Li8CrFe7(PO4)12 (mp-849438) | 0.0637 | 0.598 | 5 |
Li4TiNi3Sn2(PO4)6 (mp-778249) | 0.5832 | 0.173 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-744690) | 0.5565 | 0.193 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.5209 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5091 | 0.028 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.5753 | 0.015 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Nb_pv Fe_pv P O |
Final Energy/Atom-6.9546 eV |
Corrected Energy-581.3896 eV
-581.3896 eV = -528.5486 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 19.1310 eV (MP Advanced Correction)
|
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)