Final Magnetic Moment0.021 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-2.172 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.488 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. |
Density3.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoO + CoF2 + LiF |
Band Gap1.598 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 MauguinF222 [22] |
HallF 2 2 |
Point Group222 |
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) | <1 0 0> | <0 0 1> | 252.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 252.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 302.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 201.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 151.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 252.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 252.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 212.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 201.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 201.9 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 302.9 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 212.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 151.4 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 190.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 50.5 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 252.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 302.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 252.4 |
Al (mp-134) | <1 1 0> | <0 0 1> | 201.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 235.5 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 201.9 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 201.9 |
Fe3O4 (mp-19306) | <1 1 0> | <0 0 1> | 101.0 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 50.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 252.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 212.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 252.4 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 252.4 |
TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 117.8 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 302.9 |
C (mp-66) | <1 1 0> | <0 0 1> | 201.9 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 151.4 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 106.4 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 50.5 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 252.4 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 50.5 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 252.4 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 106.4 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 183.5 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 157.9 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 252.4 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 212.8 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 151.4 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 302.9 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 151.4 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 252.4 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 149.6 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 302.9 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 252.4 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 252.4 |
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 |
---|---|---|---|
Sn4Bi2Se7 (mp-675477) | 0.3584 | 0.033 | 3 |
Li2CuF4 (mp-753123) | 0.4132 | 0.021 | 3 |
Li5BiO5 (mp-29365) | 0.2945 | 0.000 | 3 |
Li5MnO5 (mp-770101) | 0.3628 | 0.063 | 3 |
Li6Fe7O15 (mp-762600) | 0.2993 | 0.535 | 3 |
Li5TiV3O8 (mp-763961) | 0.3203 | 0.089 | 4 |
Li3Fe2OF5 (mp-773547) | 0.1070 | 0.093 | 4 |
Li3Ni2OF5 (mp-859785) | 0.1001 | 0.091 | 4 |
Li3Mn2OF5 (mp-767181) | 0.2644 | 0.099 | 4 |
Ti10O13 (mp-753593) | 0.5115 | 0.028 | 2 |
Fe13O15 (mp-767312) | 0.4096 | 0.601 | 2 |
Ti11O14 (mp-759754) | 0.4054 | 0.047 | 2 |
Nb16N13 (mp-32913) | 0.4624 | 0.102 | 2 |
Nb4N5 (mp-7927) | 0.5702 | 0.028 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co O F |
Final Energy/Atom-4.6756 eV |
Corrected Energy-111.7642 eV
-111.7642 eV = -102.8636 eV (uncorrected energy) - 7.4960 eV (MP Advanced Correction) - 1.4046 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)