material

FeF3

ID:

mp-558852

DOI:

10.17188/1270528


Tags: Iron(III) fluoride

Material Details

Final Magnetic Moment
15.000 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-2.770 eV

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

Energy Above Hull / Atom
0.004 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
3.14 g/cm3

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

Decomposes To
FeF3
Band Gap
2.844 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
3m
Crystal System
cubic

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]
WS2 (mp-224) <0 0 1> <1 1 1> 0.000 26.5
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.000 26.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.001 76.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.003 76.4
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.008 43.2
InP (mp-20351) <1 1 1> <1 1 1> 0.009 185.2
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.009 30.5
Mg (mp-153) <0 0 1> <1 1 1> 0.010 26.5
KCl (mp-23193) <1 1 0> <1 1 0> 0.011 172.8
Mg (mp-153) <1 0 0> <1 1 0> 0.014 151.2
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.014 61.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.015 76.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.016 137.4
WS2 (mp-224) <1 1 1> <1 1 1> 0.017 79.4
C (mp-48) <1 0 0> <1 1 0> 0.017 172.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.018 137.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.023 105.8
GaP (mp-2490) <1 1 0> <1 1 0> 0.030 43.2
Ag (mp-124) <1 1 0> <1 1 0> 0.032 194.4
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.033 185.2
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.033 79.4
MoS2 (mp-1434) <1 1 1> <1 1 0> 0.034 237.6
GaN (mp-804) <1 0 0> <1 1 0> 0.034 151.2
GaP (mp-2490) <1 0 0> <1 0 0> 0.035 30.5
Ni (mp-23) <1 0 0> <1 0 0> 0.035 61.1
Ag (mp-124) <1 0 0> <1 0 0> 0.038 137.4
ZnO (mp-2133) <0 0 1> <1 0 0> 0.053 168.0
Mg (mp-153) <1 1 1> <1 1 1> 0.063 211.6
CsI (mp-614603) <1 1 1> <1 1 1> 0.066 105.8
Mg (mp-153) <1 1 0> <1 1 0> 0.066 86.4
PbS (mp-21276) <1 1 1> <1 1 1> 0.068 185.2
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.069 52.9
CsI (mp-614603) <1 1 0> <1 1 0> 0.070 86.4
MoS2 (mp-1434) <1 1 0> <1 1 0> 0.078 237.6
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.080 129.6
CdSe (mp-2691) <1 0 0> <1 0 0> 0.081 76.4
CsI (mp-614603) <1 0 0> <1 0 0> 0.082 61.1
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.084 290.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.086 43.2
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.089 185.2
WS2 (mp-224) <1 1 0> <1 1 0> 0.091 237.6
Au (mp-81) <1 1 0> <1 1 0> 0.091 194.4
GaN (mp-804) <1 1 0> <1 1 0> 0.101 86.4
CdS (mp-672) <0 0 1> <1 1 1> 0.101 105.8
Te2W (mp-22693) <0 0 1> <1 0 0> 0.102 336.0
Au (mp-81) <1 0 0> <1 0 0> 0.108 137.4
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.111 30.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.113 76.4
WS2 (mp-224) <1 0 1> <1 1 0> 0.114 280.8
SiC (mp-11714) <1 0 0> <1 1 0> 0.119 280.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
254 29 29 0 0 0
29 254 29 0 0 0
29 29 254 0 0 0
0 0 0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 26
Compliance Tensor Sij (10-12Pa-1)
4 -0.4 -0.4 0 0 0
-0.4 4 -0.4 0 0 0
-0.4 -0.4 4 0 0 0
0 0 0 38.2 0 0
0 0 0 0 38.2 0
0 0 0 0 0 38.2
Shear Modulus GV
61 GPa
Bulk Modulus KV
104 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
104 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
104 GPa
Elastic Anisotropy
3.05
Poisson's Ratio
0.30

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.63 0.01 -0.00
-0.02 2.63 0.00
-0.00 0.00 2.55
Dielectric Tensor εij (total)
8.70 0.01 -0.00
-0.02 8.70 0.00
-0.00 0.00 8.56
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.60
Polycrystalline dielectric constant εpoly
(total)
8.65
Refractive Index n
1.61
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
24
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: F Fe_pv
Final Energy/Atom
-5.2670 eV
Corrected Energy
-71.4034 eV
-71.4034 eV = -63.2044 eV (uncorrected energy) - 8.1990 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 29132

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)