material

Li2FeF4

ID:

mp-777130

DOI:

10.17188/1304859


Material Details

Final Magnetic Moment
4.000 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
-2.901 eV

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

Energy Above Hull / Atom
0.090 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
2.43 g/cm3

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

Decomposes To
LiF + FeF2
Band Gap
3.395 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
I4 [82]
Hall
I 4
Point Group
4
Crystal System
tetragonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.000 119.4
Si (mp-149) <1 0 0> <0 0 1> 0.001 119.4
Ag (mp-124) <1 0 0> <1 1 0> 0.002 173.2
CdS (mp-672) <1 0 1> <0 0 1> 0.002 358.1
TePb (mp-19717) <1 0 0> <0 0 1> 0.002 214.9
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.003 285.8
Mg (mp-153) <0 0 1> <1 0 0> 0.003 122.5
InP (mp-20351) <1 1 1> <1 0 0> 0.003 122.5
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.003 312.4
CdS (mp-672) <0 0 1> <1 0 0> 0.004 122.5
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.005 187.5
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.006 122.5
WS2 (mp-224) <0 0 1> <1 0 0> 0.007 122.5
Au (mp-81) <1 0 0> <1 1 0> 0.008 173.2
BN (mp-984) <0 0 1> <0 0 1> 0.008 191.0
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.009 191.0
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.015 122.5
InAs (mp-20305) <1 0 0> <1 0 1> 0.015 189.2
CdS (mp-672) <1 0 0> <1 1 0> 0.016 57.7
LaF3 (mp-905) <1 0 0> <0 0 1> 0.016 214.9
ZnO (mp-2133) <1 0 0> <1 1 0> 0.016 173.2
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.017 285.8
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.017 187.5
CdS (mp-672) <1 1 0> <1 1 1> 0.018 249.9
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.019 189.2
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.019 173.2
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.019 214.9
C (mp-48) <0 0 1> <0 0 1> 0.021 167.1
MgO (mp-1265) <1 1 0> <1 0 0> 0.021 204.2
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.022 204.2
GaN (mp-804) <0 0 1> <1 0 1> 0.022 189.2
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.022 204.2
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.023 163.3
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.025 285.8
LiF (mp-1138) <1 1 0> <1 0 0> 0.025 285.8
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.028 312.4
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.028 285.8
SiC (mp-8062) <1 0 0> <1 0 1> 0.029 94.6
InP (mp-20351) <1 0 0> <1 0 0> 0.029 285.8
C (mp-48) <1 0 1> <1 0 1> 0.031 236.5
PbS (mp-21276) <1 1 0> <1 0 0> 0.031 204.2
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.031 214.9
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.031 163.3
Al (mp-134) <1 0 0> <0 0 1> 0.032 214.9
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.033 358.1
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.035 204.2
Mg (mp-153) <1 1 1> <0 0 1> 0.036 119.4
Cu (mp-30) <1 0 0> <0 0 1> 0.037 119.4
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.038 249.9
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.038 285.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
50 33 25 0 0 1
33 50 25 -0 0 -1
25 25 23 0 0 -0
0 -0 0 14 -0 0
0 0 0 -0 14 0
1 -1 -0 0 0 19
Compliance Tensor Sij (10-12Pa-1)
45.9 -12.4 -36.3 0 0 -2.4
-12.4 45.9 -36.3 0 0 2.4
-36.3 -36.3 122.3 0 0 0
0 0 0 73.4 0 0
0 0 0 0 73.4 0
-2.4 2.4 0 0 0 51.5
Shear Modulus GV
12 GPa
Bulk Modulus KV
32 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
23 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
27 GPa
Elastic Anisotropy
2.63
Poisson's Ratio
0.33

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.21001 0.01166 0.00000
0.00000 0.00000 0.00000 -0.01166 0.21001 0.00000
0.02449 -0.02449 0.00000 0.00000 0.00000 0.47530
Piezoelectric Modulus ‖eijmax
0.17230 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
36
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Li_sv Fe_pv F
Final Energy/Atom
-5.0763 eV
Corrected Energy
-38.2669 eV
-38.2669 eV = -35.5339 eV (uncorrected energy) - 2.7330 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)