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 OrderingAFM |
Formation Energy / Atom-2.641 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.082 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. |
Density3.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiTiCrO4 + LiCrO2 |
Band Gap2.247 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 MauguinCmce [64] |
Hall-C 2bc 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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> | <0 0 1> | 321.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 157.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 137.7 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 139.3 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 209.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 261.9 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 209.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 229.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 137.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 275.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 183.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 321.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 229.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 261.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 137.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 321.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 321.3 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 209.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 229.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 137.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 261.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 229.5 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 272.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 137.7 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 261.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 209.6 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 261.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 91.8 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 209.6 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 261.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 275.4 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 104.9 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 261.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 91.8 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 209.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 275.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 275.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 275.4 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 104.8 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 261.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 229.5 |
C (mp-66) | <1 0 0> | <0 0 1> | 229.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 91.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 137.7 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 275.4 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 183.6 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 137.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 321.3 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 203.6 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 209.6 |
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 |
---|---|---|---|
Li2Cr3O6 (mp-771534) | 0.1330 | 0.098 | 3 |
Li5Fe5O12 (mp-771687) | 0.3100 | 0.092 | 3 |
Li2Mn3O6 (mp-773276) | 0.2775 | 0.098 | 3 |
Li2(NiO2)3 (mp-773252) | 0.2646 | 0.241 | 3 |
TlIn5S7 (mp-562480) | 0.5465 | 0.000 | 3 |
Li4TiCr5O12 (mp-771562) | 0.0821 | 0.105 | 4 |
Li2Mn2CrO6 (mp-775059) | 0.1111 | 0.100 | 4 |
Li2MnCr2O6 (mp-775056) | 0.1345 | 0.391 | 4 |
Li2Ti(CoO3)2 (mp-761615) | 0.0843 | 0.115 | 4 |
Li4MnCr5O12 (mp-771221) | 0.0824 | 0.096 | 4 |
In6Se7 (mp-567596) | 0.6184 | 0.042 | 2 |
In6S7 (mp-555853) | 0.5521 | 0.008 | 2 |
Li4Ti4MnCr4O18 (mp-769442) | 0.6452 | 0.092 | 5 |
Li4Ti4V4CoO18 (mp-769478) | 0.6846 | 0.092 | 5 |
Li4Ti4Mn(Fe2O9)2 (mp-769443) | 0.6882 | 0.087 | 5 |
Li4Ti4VCr4O18 (mp-775391) | 0.6772 | 0.085 | 5 |
Li4Ti2Fe4(CoO6)3 (mp-776197) | 0.6727 | 0.217 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Cr_pv O |
Final Energy/Atom-7.4110 eV |
Corrected Energy-179.5219 eV
-179.5219 eV = -163.0424 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 8.0520 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)