material

LiFeO2

ID:

mp-763300

DOI:

10.17188/1293384


Material Details

Final Magnetic Moment
9.999 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
-2.057 eV

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

Energy Above Hull / Atom
0.020 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
4.17 g/cm3

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

Decomposes To
LiFeO2
Band Gap
1.620 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
Pmmn [59]
Hall
P 2 2ab 1ab
Point Group
mmm
Crystal System
orthorhombic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
YVO4 (mp-19133) <1 1 1> <1 1 0> 0.005 249.8
ZrO2 (mp-2858) <1 1 -1> <0 1 0> 0.018 91.2
GaTe (mp-542812) <1 0 1> <0 0 1> 0.023 98.6
ZrO2 (mp-2858) <0 0 1> <0 1 1> 0.024 110.0
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.025 201.4
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.025 304.2
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.030 152.1
BaF2 (mp-1029) <1 1 1> <0 1 0> 0.031 273.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.034 76.0
LiAlO2 (mp-3427) <0 0 1> <0 1 1> 0.034 110.0
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.037 76.0
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.038 76.0
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.039 93.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.040 152.1
DyScO3 (mp-31120) <0 1 1> <1 1 1> 0.042 268.6
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.046 98.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.052 76.0
TbScO3 (mp-31119) <0 1 1> <1 1 1> 0.053 268.6
GaN (mp-804) <1 1 1> <1 0 0> 0.055 152.1
GaTe (mp-542812) <1 0 0> <0 0 1> 0.057 135.5
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.062 91.2
YAlO3 (mp-3792) <0 1 0> <0 1 1> 0.063 154.1
WS2 (mp-224) <1 1 0> <0 1 0> 0.064 310.0
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.065 271.1
Fe2O3 (mp-24972) <1 0 0> <1 1 0> 0.071 281.0
ZnO (mp-2133) <1 0 0> <1 0 1> 0.074 140.9
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 0.078 200.6
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.078 54.7
CdWO4 (mp-19387) <1 0 1> <0 1 1> 0.080 44.0
Au (mp-81) <1 1 0> <0 0 1> 0.084 24.6
LaF3 (mp-905) <1 1 0> <0 0 1> 0.091 184.8
DyScO3 (mp-31120) <0 1 0> <0 1 0> 0.106 218.8
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 0.108 140.9
CdSe (mp-2691) <1 0 0> <1 0 0> 0.110 76.0
Cu (mp-30) <1 1 0> <1 1 0> 0.110 93.7
CsI (mp-614603) <1 0 0> <1 0 0> 0.111 304.2
Ag (mp-124) <1 1 0> <0 0 1> 0.112 24.6
TeO2 (mp-2125) <1 1 0> <0 1 0> 0.114 291.8
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.114 218.8
MgO (mp-1265) <1 1 1> <1 0 0> 0.115 126.7
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.115 98.6
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.121 160.2
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.121 237.1
YAlO3 (mp-3792) <1 1 0> <0 1 1> 0.133 110.0
Bi2Se3 (mp-541837) <1 0 1> <1 0 1> 0.133 253.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.136 76.0
LiNbO3 (mp-3731) <1 1 1> <0 0 1> 0.142 258.8
Al2O3 (mp-1143) <1 1 0> <1 1 0> 0.154 218.6
BN (mp-984) <0 0 1> <0 0 1> 0.158 110.9
Fe2O3 (mp-24972) <1 0 1> <1 1 1> 0.160 302.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
251 94 90 0 0 0
94 168 39 0 0 0
90 39 304 0 0 0
0 0 0 52 0 0
0 0 0 0 106 0
0 0 0 0 0 96
Compliance Tensor Sij (10-12Pa-1)
5.5 -2.8 -1.3 0 0 0
-2.8 7.6 -0.1 0 0 0
-1.3 -0.1 3.7 0 0 0
0 0 0 19.3 0 0
0 0 0 0 9.4 0
0 0 0 0 0 10.4
Shear Modulus GV
84 GPa
Bulk Modulus KV
130 GPa
Shear Modulus GR
75 GPa
Bulk Modulus KR
120 GPa
Shear Modulus GVRH
79 GPa
Bulk Modulus KVRH
125 GPa
Elastic Anisotropy
0.72
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li3Ni(OF)2 (mp-764831) 0.3491 0.081 4
Li3Mn(OF)2 (mp-766977) 0.3415 0.071 4
Li2MnO2F (mp-767110) 0.3322 0.101 4
Li2FeO2F (mp-777240) 0.3411 0.096 4
Li2FeO2F (mp-780532) 0.2663 0.089 4
VN (mvc-13303) 0.4932 0.184 2
AgI (mp-568927) 0.4854 0.105 2
CuTe (mp-623012) 0.4492 0.109 2
LiTe3 (mp-27466) 0.4753 0.011 2
FeO (mp-756436) 0.5347 0.076 2
CaFeO2 (mvc-1260) 0.3490 0.017 3
NaBiS2 (mp-675531) 0.3006 0.000 3
Li3RuO4 (mp-37692) 0.2723 0.000 3
Li2CrO3 (mp-769772) 0.3294 0.019 3
Li2VO3 (mp-774192) 0.2447 0.022 3
Xe (mp-979286) 0.6204 0.006 1
Bi (mp-567379) 0.5296 0.063 1
Sb (mp-632286) 0.5063 0.066 1
Te (mp-105) 0.5761 0.042 1
Te (mp-570459) 0.6153 0.041 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
-6.0822 eV
Corrected Energy
-56.9329 eV
-56.9329 eV = -48.6578 eV (uncorrected energy) - 5.4660 eV (MP Advanced Correction) - 2.8092 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)