material

Li2FeO2

ID:

mp-754868


Material Details

Final Magnetic Moment
0.004 μB

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

Magnetic Ordering
AFM
Formation Energy / Atom
-1.926 eV

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

Energy Above Hull / Atom
0.054 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
3.65 g/cm3

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

Decomposes To
Li2FeO2
Band Gap
2.718 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
P3m1 [164]
Hall
-P 3 2"
Point Group
2/m
Crystal System
trigonal

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
CdSe (mp-2691) <1 1 1> <0 0 1> 0.000 267.5
GaSb (mp-1156) <1 1 1> <0 0 1> 0.001 267.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.002 112.2
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.002 116.8
BN (mp-984) <0 0 1> <0 0 1> 0.004 103.5
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.005 112.2
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.006 144.5
Te2W (mp-22693) <1 0 1> <1 0 0> 0.007 100.1
Au (mp-81) <1 1 0> <0 0 1> 0.007 172.6
PbSe (mp-2201) <1 1 1> <0 0 1> 0.007 267.5
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.010 250.4
ZnO (mp-2133) <1 1 0> <1 0 0> 0.014 150.2
ZnO (mp-2133) <1 0 0> <1 1 0> 0.014 86.7
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.015 283.7
C (mp-48) <1 0 1> <1 0 0> 0.016 100.1
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.016 166.9
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.017 263.0
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.019 60.4
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.020 187.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.023 60.4
Al (mp-134) <1 1 1> <0 0 1> 0.023 112.2
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.023 86.7
Ag (mp-124) <1 1 0> <0 0 1> 0.024 172.6
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.024 86.7
Cu (mp-30) <1 1 0> <1 0 0> 0.025 166.9
Te2W (mp-22693) <0 0 1> <1 0 0> 0.026 66.8
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.027 281.8
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.030 166.9
Mg (mp-153) <1 0 1> <1 0 1> 0.032 18.8
GaTe (mp-542812) <0 0 1> <0 0 1> 0.032 302.0
InSb (mp-20012) <1 1 0> <1 0 0> 0.033 250.4
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.034 267.5
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.034 138.1
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.037 90.5
Mg (mp-153) <1 0 0> <1 0 0> 0.037 16.7
CdTe (mp-406) <1 1 0> <1 0 0> 0.037 250.4
Mg (mp-153) <1 1 1> <1 1 1> 0.040 30.2
InAs (mp-20305) <1 1 1> <0 0 1> 0.042 267.5
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.042 86.7
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.043 138.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.045 250.4
WS2 (mp-224) <1 0 1> <1 0 0> 0.045 183.6
Mg (mp-153) <1 1 0> <1 1 0> 0.046 28.9
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.047 166.9
LaF3 (mp-905) <1 1 0> <0 0 1> 0.047 276.1
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.048 83.5
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.050 244.3
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.053 33.4
LaF3 (mp-905) <0 0 1> <0 0 1> 0.055 138.1
BN (mp-984) <1 1 0> <0 0 1> 0.055 267.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

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.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2NiO2 (mp-19308) 0.1844 0.046 3
Li2CoO2 (mp-775097) 0.1797 0.039 3
Ca(CdP)2 (mp-9570) 0.1827 0.000 3
Ca(CdAs)2 (mp-7067) 0.2007 0.000 3
Li2MnO2 (mp-19279) 0.2058 0.010 3
Li8Mn(O2F)2 (mp-780086) 0.7080 0.071 4
Li6Mn(FeO3)2 (mp-764386) 0.1742 0.040 4
Li8VO5F (mp-765837) 0.6688 0.049 4
LiFeCuS2 (mp-755288) 0.2429 0.262 4
Na2Zr(CuS2)2 (mp-556536) 0.7370 0.000 4
Mg3As2 (mp-7891) 0.2302 0.018 2
Pu2O3 (mp-21423) 0.3340 0.073 2
Mg3Bi2 (mp-569018) 0.3084 0.000 2
Mg3Sb2 (mp-2646) 0.2555 0.000 2
Sc2O3 (mp-13060) 0.2906 0.132 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

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
-5.5348 eV
Corrected Energy
-127.2457 eV
-127.2457 eV = -110.6954 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)