Final Magnetic Moment10.732 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-2.486 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.060 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. |
Density4.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVO2 + Li2Ti3VO8 + TiVO3 + V |
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 MauguinC2/m [12] |
Hall-C 2y |
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%)
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 1> | 270.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 111.0 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 127.7 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 311.9 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 207.9 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 147.0 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 294.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 333.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 185.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 185.0 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 259.9 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 311.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 148.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 111.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 104.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 333.1 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 -1> | 73.5 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 -1> | 104.0 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 0> | 127.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 37.0 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 52.0 |
MgO (mp-1265) | <1 1 1> | <1 1 0> | 63.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 333.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 37.0 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 52.0 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 259.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 185.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 111.0 |
TiO2 (mp-2657) | <1 1 0> | <1 0 -1> | 155.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 -1> | 155.9 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 294.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 147.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 207.9 |
C (mp-66) | <1 0 0> | <1 0 0> | 333.1 |
C (mp-66) | <1 1 0> | <0 1 1> | 164.2 |
C (mp-66) | <1 1 1> | <1 0 0> | 111.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 185.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 259.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 148.0 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 207.9 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 333.1 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 185.0 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 185.0 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 296.1 |
Mg (mp-153) | <1 1 0> | <1 0 -1> | 311.9 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 148.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 259.9 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 164.2 |
Te2W (mp-22693) | <0 1 1> | <1 1 -1> | 294.1 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 319.1 |
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 |
---|---|---|---|
Li3Co11O14 (mp-761816) | 0.1552 | 0.271 | 3 |
Li3Co13O16 (mp-868302) | 0.1046 | 0.087 | 3 |
Li2Ni5O7 (mp-767264) | 0.1623 | 0.273 | 3 |
Li5Fe11O16 (mp-768075) | 0.1542 | 0.020 | 3 |
LiCoO2 (mp-1097885) | 0.1518 | 0.103 | 3 |
Li3Ti(FeO2)4 (mp-771201) | 0.1064 | 0.045 | 4 |
Li2MnSnO4 (mp-773253) | 0.1047 | 0.037 | 4 |
Li3Mn(NiO2)4 (mp-771114) | 0.0719 | 0.010 | 4 |
Li3Ti(CoO2)4 (mp-771086) | 0.0990 | 0.070 | 4 |
Li3Ni4SbO8 (mp-774126) | 0.1071 | 0.021 | 4 |
LiTe3 (mp-27466) | 0.2398 | 0.009 | 2 |
Bi2Te3 (mp-568390) | 0.3043 | 0.248 | 2 |
In2Se3 (mp-1068548) | 0.2479 | 0.530 | 2 |
In2Se3 (mp-20830) | 0.2625 | 0.530 | 2 |
Sb2Te3 (mp-1080789) | 0.2509 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5842 | 0.139 | 5 |
Hg (mp-982872) | 0.3979 | 0.020 | 1 |
Sb (mp-632286) | 0.4410 | 0.059 | 1 |
Se (mp-7755) | 0.4475 | 0.181 | 1 |
Te (mp-10654) | 0.4432 | 0.047 | 1 |
Te (mp-105) | 0.3398 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv V_pv O |
Final Energy/Atom-7.3103 eV |
Corrected Energy-129.3112 eV
-129.3112 eV = -116.9649 eV (uncorrected energy) - 6.7280 eV (MP Advanced Correction) - 5.6183 eV (MP Anion 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)