Final Magnetic Moment7.000 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-2.468 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.026 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. |
Density3.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV3O5 + LiVCrO4 + Li3VO4 + V2O3 |
Band Gap1.120 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
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 0 0> | <0 1 0> | 169.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 240.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 300.3 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 113.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 180.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 225.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 56.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 240.2 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 282.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 169.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 60.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 196.6 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 282.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 338.6 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 169.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 60.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 120.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 257.4 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 282.1 |
Al (mp-134) | <1 1 0> | <0 1 1> | 164.8 |
Al (mp-134) | <1 1 1> | <0 1 0> | 56.4 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 247.2 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 164.8 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 115.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 338.6 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 196.6 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 164.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 257.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 240.2 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 225.7 |
SiC (mp-7631) | <1 0 1> | <1 0 1> | 231.3 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 164.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 240.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 164.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 56.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 120.1 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 257.4 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 294.9 |
LiTaO3 (mp-3666) | <1 1 0> | <0 1 1> | 247.2 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 120.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 196.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 120.1 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 180.2 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 180.2 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 60.1 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 82.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 294.9 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 338.6 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 338.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 180.2 |
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 |
---|---|---|---|
Li(CoO2)2 (mp-771481) | 0.1776 | 0.136 | 3 |
Li(FeO2)2 (mp-771571) | 0.1288 | 0.666 | 3 |
LiCr2O4 (mp-771523) | 0.1275 | 0.088 | 3 |
Co7(SbO6)2 (mp-705595) | 0.2154 | 0.000 | 3 |
LiTi2O4 (mp-776170) | 0.1569 | 0.042 | 3 |
Li4Mn3Cr5O16 (mp-771517) | 0.0870 | 0.039 | 4 |
Li4Ti3Cr5O16 (mp-771516) | 0.1002 | 0.045 | 4 |
Li4V3Fe5O16 (mp-772417) | 0.0956 | 0.077 | 4 |
Li4Mn5Fe3O16 (mp-772481) | 0.0824 | 0.051 | 4 |
Li4V3Cr5O16 (mp-778301) | 0.1041 | 0.044 | 4 |
Fe3O4 (mp-715491) | 0.3260 | 0.017 | 2 |
Fe3O4 (mp-542433) | 0.3420 | 0.075 | 2 |
Mn3N4 (mp-1080204) | 0.3336 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.2547 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.3176 | 0.060 | 2 |
Li4Ti3Fe3(CuO8)2 (mp-763962) | 0.0996 | 0.278 | 5 |
Li4Ti3V3Cr2O16 (mp-773936) | 0.0918 | 0.028 | 5 |
Li4V3Cr3(FeO8)2 (mp-773698) | 0.1066 | 0.591 | 5 |
Li4Ti3Cr2Fe3O16 (mp-771902) | 0.0897 | 0.894 | 5 |
Li4Mn3Cr2Fe3O16 (mp-849471) | 0.0949 | 0.852 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6716 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6607 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6664 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6687 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6711 | 0.466 | 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 O |
Final Energy/Atom-7.2988 eV |
Corrected Energy-229.7208 eV
-229.7208 eV = -204.3662 eV (uncorrected energy) - 14.1180 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)