Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-3.091 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.146 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. |
Density3.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVF4 |
Band Gap2.661 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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CdSe (mp-2691) | <1 0 0> | <1 0 -1> | 0.002 | 231.3 |
GaSb (mp-1156) | <1 0 0> | <1 0 -1> | 0.005 | 231.3 |
SiC (mp-8062) | <1 0 0> | <1 0 -1> | 0.007 | 231.3 |
CaF2 (mp-2741) | <1 1 1> | <1 0 -1> | 0.007 | 264.3 |
PbSe (mp-2201) | <1 0 0> | <1 0 -1> | 0.011 | 231.3 |
GaP (mp-2490) | <1 1 1> | <1 0 -1> | 0.015 | 264.3 |
ZnTe (mp-2176) | <1 0 0> | <1 0 -1> | 0.016 | 231.3 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 1> | 0.018 | 199.8 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 0.019 | 211.7 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 0.021 | 207.6 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 0.021 | 231.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.022 | 132.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.023 | 132.3 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 0.026 | 105.8 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 0.028 | 151.0 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.032 | 132.3 |
TeO2 (mp-2125) | <1 1 1> | <1 0 1> | 0.033 | 208.9 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 0 0> | 0.035 | 107.2 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 -1> | 0.036 | 198.3 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 -1> | 0.036 | 264.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 0.042 | 262.8 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 0.045 | 199.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.046 | 238.1 |
WS2 (mp-224) | <1 0 0> | <0 1 0> | 0.046 | 180.8 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 0.048 | 262.8 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.048 | 26.5 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 0.051 | 241.3 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 -1> | 0.055 | 165.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.055 | 52.9 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.058 | 132.3 |
Al2O3 (mp-1143) | <1 0 1> | <1 1 0> | 0.060 | 262.8 |
Ge (mp-32) | <1 1 0> | <1 0 -1> | 0.066 | 330.4 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 0.070 | 129.1 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.071 | 26.8 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 1> | 0.073 | 199.8 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.074 | 158.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 0.075 | 129.1 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 0.079 | 238.1 |
SiC (mp-11714) | <1 1 1> | <1 0 1> | 0.082 | 167.1 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 0.084 | 206.6 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 0.085 | 206.6 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 0.085 | 206.6 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 0.085 | 134.1 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 0.087 | 129.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 0.088 | 330.4 |
C (mp-48) | <1 1 0> | <0 1 1> | 0.088 | 264.3 |
Ni (mp-23) | <1 1 0> | <1 1 -1> | 0.090 | 207.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 -1> | 0.090 | 207.6 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 1> | 0.090 | 188.8 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.091 | 160.9 |
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 |
---|---|---|---|
LiFeF4 (mp-776803) | 0.4257 | 0.068 | 3 |
CeZr11O24 (mp-752706) | 0.5590 | 0.017 | 3 |
BaSr2I6 (mp-772862) | 0.4634 | 0.030 | 3 |
NaGdCl4 (mp-28156) | 0.4108 | 0.000 | 3 |
Ba2SrI6 (mp-772878) | 0.5284 | 0.017 | 3 |
Li3NbOF6 (mp-769384) | 0.7207 | 0.046 | 4 |
Rb2O (mp-776890) | 0.6522 | 0.014 | 2 |
HfO2 (mp-352) | 0.6477 | 0.000 | 2 |
MgH2 (mp-568441) | 0.6527 | 0.043 | 2 |
SnO2 (mp-560417) | 0.6566 | 0.134 | 2 |
CeSe2 (mp-1080301) | 0.6349 | 0.047 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv F |
Final Energy/Atom-5.5892 eV |
Corrected Energy-74.1658 eV
Uncorrected energy = -67.0698 eV
Composition-based energy adjustment (-0.462 eV/atom x 8.0 atoms) = -3.6960 eV
Composition-based energy adjustment (-1.700 eV/atom x 2.0 atoms) = -3.4000 eV
Corrected energy = -74.1658 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)