material

LiFeF4

ID:

mp-776230

DOI:

10.17188/1304194


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
-2.916 eV

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

Energy Above Hull / Atom
0.012 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
3.33 g/cm3

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

Decomposes To
Li3FeF6 + FeF3
Band Gap
3.140 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
Cmmm [65]
Hall
-C 2 2
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]
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.001 198.0
SiC (mp-7631) <1 0 0> <0 1 0> 0.002 140.7
SiC (mp-7631) <1 0 1> <1 0 0> 0.002 191.5
SiO2 (mp-6930) <0 0 1> <0 1 1> 0.008 196.0
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.008 212.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 1 1> 0.015 196.0
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.015 120.6
KTaO3 (mp-3614) <1 1 1> <0 1 1> 0.016 196.0
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.017 29.3
Cu (mp-30) <1 1 0> <1 0 1> 0.022 148.5
Au (mp-81) <1 1 0> <0 1 0> 0.025 221.1
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.026 204.9
Ag (mp-124) <1 1 0> <0 1 0> 0.027 221.1
CdS (mp-672) <1 1 1> <0 0 1> 0.027 312.9
Al (mp-134) <1 1 1> <0 1 1> 0.034 196.0
CdS (mp-672) <1 0 1> <0 1 0> 0.040 261.3
YAlO3 (mp-3792) <0 1 0> <0 1 1> 0.044 196.0
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.045 106.8
InAs (mp-20305) <1 1 0> <0 1 0> 0.049 160.8
SiC (mp-11714) <1 0 1> <1 0 0> 0.050 63.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.051 319.1
PbSe (mp-2201) <1 0 0> <1 1 0> 0.051 117.1
Te2W (mp-22693) <0 1 0> <1 0 0> 0.052 106.4
GaSb (mp-1156) <1 0 0> <1 1 0> 0.054 117.1
LiGaO2 (mp-5854) <1 1 0> <0 1 1> 0.054 49.0
Te2W (mp-22693) <1 1 0> <0 1 0> 0.054 221.1
Au (mp-81) <1 0 0> <1 1 0> 0.055 87.8
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.056 160.8
LiGaO2 (mp-5854) <0 1 0> <0 1 1> 0.057 98.0
TePb (mp-19717) <1 1 1> <0 1 0> 0.058 301.5
CdSe (mp-2691) <1 0 0> <1 1 0> 0.059 117.1
InAs (mp-20305) <1 1 1> <0 1 1> 0.059 196.0
YAlO3 (mp-3792) <1 0 0> <0 1 1> 0.060 245.0
SiC (mp-7631) <0 0 1> <0 1 0> 0.060 100.5
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.063 268.2
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.063 255.3
SiC (mp-11714) <0 0 1> <0 1 0> 0.064 100.5
CdTe (mp-406) <1 1 1> <0 1 0> 0.065 301.5
CdTe (mp-406) <1 0 0> <1 1 0> 0.065 87.8
SiC (mp-11714) <1 0 0> <1 0 0> 0.066 63.8
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.067 117.1
ZnTe (mp-2176) <1 1 1> <0 1 1> 0.068 196.0
AlN (mp-661) <1 0 1> <1 0 0> 0.069 106.4
Te2Mo (mp-602) <1 0 0> <0 1 0> 0.069 221.1
InSb (mp-20012) <1 0 0> <1 1 0> 0.070 87.8
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.070 140.7
TePb (mp-19717) <1 1 0> <0 1 0> 0.071 60.3
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.072 87.8
Ag (mp-124) <1 0 0> <1 1 0> 0.072 87.8
InSb (mp-20012) <1 1 1> <0 1 0> 0.074 301.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
170 18 31 0 0 0
18 57 41 0 0 0
31 41 169 0 0 0
0 0 0 29 0 0
0 0 0 0 34 0
0 0 0 0 0 17
Compliance Tensor Sij (10-12Pa-1)
6.2 -1.5 -0.8 0 0 0
-1.5 21.7 -5 0 0 0
-0.8 -5 7.3 0 0 0
0 0 0 34.4 0 0
0 0 0 0 29.1 0
0 0 0 0 0 59.9
Shear Modulus GV
36 GPa
Bulk Modulus KV
64 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
48 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
56 GPa
Elastic Anisotropy
1.87
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ta2CrNO5 (mp-849504) 0.2595 0.062 4
Ta2CrNO5 (mp-782717) 0.2381 0.065 4
LiCo3(OF3)2 (mp-850982) 0.2436 0.086 4
LiV3(OF3)2 (mp-868491) 0.1683 0.046 4
LiFe3(OF3)2 (mp-779990) 0.2382 0.016 4
VO2 (mp-714880) 0.2188 0.002 2
VO2 (mp-19094) 0.1726 0.000 2
FeO2 (mp-850222) 0.2164 0.118 2
MoO2 (mp-715550) 0.1717 0.013 2
MoO2 (mp-510536) 0.2172 0.000 2
CrGaO4 (mp-770485) 0.1585 0.107 3
TiVO4 (mp-761341) 0.1531 0.030 3
LiVF4 (mp-766906) 0.1379 0.009 3
LiVF4 (mp-776939) 0.1671 0.015 3
AlWO4 (mp-19413) 0.1725 0.037 3
SrLaMnRuO6 (mp-39239) 0.6928 0.000 5
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 F
Final Energy/Atom
-5.1350 eV
Corrected Energy
-33.5431 eV
-33.5431 eV = -30.8101 eV (uncorrected energy) - 2.7330 eV (MP Advanced 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)