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-2.421 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.092 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. |
Density2.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2FeO2 + LiF |
Band Gap2.913 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 221.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 185.1 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 127.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 111.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 147.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 318.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 87.4 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 319.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 278.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 -1> | 297.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 320.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 73.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 172.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 155.4 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 59.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 185.1 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 278.3 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 185.1 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 122.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 204.0 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 278.3 |
Te2Mo (mp-602) | <1 1 1> | <1 1 0> | 286.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 204.0 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 24.6 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 196.6 |
GaSe (mp-1943) | <1 0 1> | <1 0 -1> | 262.3 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 58.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 174.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 262.3 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 262.3 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 87.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 111.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 111.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 98.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 127.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 73.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 270.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 49.1 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 221.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 172.0 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 122.9 |
TeO2 (mp-2125) | <0 0 1> | <1 0 -1> | 262.3 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 319.5 |
TeO2 (mp-2125) | <1 1 0> | <1 0 -1> | 291.5 |
TeO2 (mp-2125) | <1 1 1> | <1 0 -1> | 204.0 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 221.2 |
SiC (mp-7631) | <1 0 0> | <1 0 -1> | 233.2 |
SiC (mp-7631) | <1 0 1> | <1 0 -1> | 349.8 |
SiC (mp-7631) | <1 1 0> | <1 0 -1> | 233.2 |
SiC (mp-7631) | <1 1 1> | <1 0 -1> | 233.2 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.00000 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.87 | 0.04 | 0.07 |
0.04 | 3.10 | -0.12 |
0.07 | -0.12 | 2.69 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.00 | 0.71 | -1.73 |
0.71 | 10.75 | -2.03 |
-1.73 | -2.03 | 10.31 |
Polycrystalline dielectric constant
εpoly∞
2.89
|
Polycrystalline dielectric constant
εpoly
9.02
|
Refractive Index n1.70 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li3AuO3 (mp-7471) | 0.5912 | 0.000 | 3 |
Li8(CoO2)5 (mp-763684) | 0.5735 | 0.052 | 3 |
Li5(CuO2)3 (mp-760590) | 0.6074 | 0.027 | 3 |
Li8(FeO2)5 (mp-763581) | 0.5639 | 0.081 | 3 |
LiAgO2 (mp-996992) | 0.5132 | 0.022 | 3 |
Li4CoOF5 (mp-782695) | 0.5303 | 0.059 | 4 |
Li4Co(OF)2 (mp-853163) | 0.5702 | 0.098 | 4 |
Li3FeOF4 (mp-773439) | 0.4560 | 0.058 | 4 |
Li3NiO2F (mp-765537) | 0.5860 | 0.220 | 4 |
Li4MnOF5 (mp-765201) | 0.4782 | 0.066 | 4 |
Ti7O8 (mp-779692) | 0.4992 | 0.116 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv O F |
Final Energy/Atom-5.1659 eV |
Corrected Energy-204.1871 eV
Uncorrected energy = -185.9711 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-0.462 eV/atom x 8.0 atoms) = -3.6960 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Corrected energy = -204.1871 eV
|
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)