material

LiFeO2

ID:

mp-851027

DOI:

10.17188/1308922


Material Details

Final Magnetic Moment
5.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-2.077 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The 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.

Density
4.19 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
1.617 eV

In 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.

Space Group

Hermann Mauguin
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic

Electronic Structure

Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
InP (mp-20351) <1 0 0> <1 0 0> 0.007 71.3
InP (mp-20351) <1 1 0> <1 1 0> 0.008 100.8
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.010 285.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.013 285.0
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.021 100.8
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.029 213.8
Cu (mp-30) <1 1 0> <1 1 0> 0.041 201.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.055 142.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.056 71.3
PbS (mp-21276) <1 1 0> <1 1 0> 0.061 100.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.072 285.0
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.083 123.4
C (mp-66) <1 1 0> <1 1 0> 0.087 201.5
ZnO (mp-2133) <1 1 1> <1 0 0> 0.096 285.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.114 71.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.122 71.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.133 100.8
MgO (mp-1265) <1 1 1> <1 1 1> 0.137 123.4
GaN (mp-804) <1 0 1> <1 0 0> 0.146 213.8
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.158 285.0
ZnO (mp-2133) <1 0 1> <1 0 0> 0.158 213.8
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.188 285.0
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.201 71.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.220 285.0
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.220 100.8
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.222 285.0
Ni (mp-23) <1 1 1> <1 0 0> 0.226 213.8
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.227 123.4
Mg (mp-153) <1 0 0> <1 0 0> 0.337 285.0
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.357 285.0
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.382 285.0
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.406 285.0
Al (mp-134) <1 0 0> <1 1 1> 0.406 246.8
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.430 213.8
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.439 142.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.455 142.5
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.463 285.0
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.570 201.5
GaN (mp-804) <1 1 1> <1 0 0> 0.574 285.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.712 285.0
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.737 285.0
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.911 100.8
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 1.033 285.0
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 1.207 142.5
TeO2 (mp-2125) <1 0 0> <1 1 0> 1.241 201.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
195 91 91 0 0 0
91 195 91 0 0 0
91 91 195 0 0 0
0 0 0 106 0 0
0 0 0 0 106 0
0 0 0 0 0 106
Compliance Tensor Sij (10-12Pa-1)
7.3 -2.3 -2.3 0 0 0
-2.3 7.3 -2.3 0 0 0
-2.3 -2.3 7.3 0 0 0
0 0 0 9.4 0 0
0 0 0 0 9.4 0
0 0 0 0 0 9.4
Shear Modulus GV
84 GPa
Bulk Modulus KV
126 GPa
Shear Modulus GR
75 GPa
Bulk Modulus KR
126 GPa
Shear Modulus GVRH
80 GPa
Bulk Modulus KVRH
126 GPa
Elastic Anisotropy
0.64
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiVO2 (mp-818857) 0.0273 0.000 3
NaYbS2 (mp-4494) 0.0283 0.248 3
NaSmS2 (mp-999455) 0.0281 0.000 3
NaEuS2 (mp-1007910) 0.0242 0.000 3
LiVO2 (mp-19340) 0.0316 0.000 3
Li2FeCuO4 (mp-773460) 0.0458 0.045 4
Li2FeCuO4 (mp-773313) 0.0683 0.064 4
Li4CrFe3O8 (mp-769996) 0.0881 0.001 4
Li2CrFeO4 (mp-769983) 0.0879 0.002 4
Li2CrCoO4 (mp-765784) 0.0720 0.067 4
VO (mp-714885) 0.1943 0.030 2
PbS (mp-1057015) 0.2052 0.001 2
KN (mp-1064647) 0.2041 1.463 2
KC (mp-1064814) 0.2037 2.333 2
RbP (mp-1060787) 0.2091 0.994 2
Hg (mp-982872) 0.2004 0.020 1
Se (mp-7755) 0.2351 0.180 1
Te (mp-10654) 0.2342 0.044 1
Te (mp-105) 0.2622 0.042 1
P (mp-53) 0.2621 0.112 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Li_sv Fe_pv O
Final Energy/Atom
-6.1022 eV
Corrected Energy
-114.1851 eV
-114.1851 eV = -97.6348 eV (uncorrected energy) - 10.9320 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)