material

FeF2
ID:

mp-556911
DOI:

10.17188/1269609

Tags: Iron fluoride Iron difluoride Iron fluoride - LT

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
AFM
Formation Energy / Atom
-2.771 eV

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

Energy Above Hull / Atom
0.000 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
4.07 g/cm3

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

Decomposes To
Stable
Band Gap
1.742 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
P42/mnm [136]
Hall
-P 4n 2n
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 9166 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES†
Crossing Type
Line
* Semimetal
† Enforced Semimetal with Line or Plane degeneracy

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]
C (mp-66) <1 0 0> <0 0 1> 0.000 115.1
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.007 80.2
CdS (mp-672) <1 0 1> <1 0 1> 0.007 196.4
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.009 207.2
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.016 204.1
Te2W (mp-22693) <1 0 0> <1 0 1> 0.017 196.4
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.017 256.6
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.018 230.2
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.023 90.7
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.026 128.3
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.026 160.4
WS2 (mp-224) <1 0 1> <1 0 0> 0.028 320.7
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.028 115.1
LaF3 (mp-905) <0 0 1> <1 0 0> 0.030 320.7
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.031 160.4
C (mp-66) <1 1 0> <1 0 0> 0.032 144.3
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.035 256.6
GaP (mp-2490) <1 1 0> <1 0 0> 0.035 128.3
CdS (mp-672) <1 1 1> <0 0 1> 0.038 207.2
Si (mp-149) <1 1 1> <1 0 0> 0.038 256.6
GaTe (mp-542812) <1 0 0> <1 0 0> 0.042 224.5
MgO (mp-1265) <1 0 0> <1 1 0> 0.043 90.7
GaN (mp-804) <1 1 0> <1 0 0> 0.044 176.4
CsI (mp-614603) <1 1 0> <1 0 0> 0.053 176.4
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.055 128.3
CdS (mp-672) <1 1 0> <1 1 0> 0.055 249.4
Ag (mp-124) <1 1 1> <1 0 0> 0.056 240.5
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.057 56.1
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.058 56.1
Au (mp-81) <1 1 1> <1 0 0> 0.060 240.5
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.062 115.1
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.062 128.3
Si (mp-149) <1 1 0> <1 0 0> 0.063 128.3
YVO4 (mp-19133) <1 1 1> <1 1 0> 0.063 249.4
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.064 230.2
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.067 128.3
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.068 160.4
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.068 196.4
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.069 176.4
KCl (mp-23193) <1 0 0> <0 0 1> 0.070 207.2
Ga2O3 (mp-886) <0 1 0> <1 0 1> 0.076 140.3
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.076 224.5
AlN (mp-661) <0 0 1> <1 0 0> 0.080 128.3
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.080 158.7
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.087 97.0
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.087 97.0
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.090 56.1
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.100 160.4
Ge (mp-32) <1 0 0> <1 0 1> 0.101 168.3
SiC (mp-11714) <1 1 0> <1 1 0> 0.102 272.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
160 78 78 0 0 0
78 116 87 0 0 0
78 87 116 0 0 0
0 0 0 77 0 0
0 0 0 0 32 0
0 0 0 0 0 32
Compliance Tensor Sij (10-12Pa-1)
10 -3.9 -3.9 0 0 0
-3.9 21.2 -13.3 0 0 0
-3.9 -13.3 21.2 0 0 0
0 0 0 13 0 0
0 0 0 0 31.6 0
0 0 0 0 0 31.6
Shear Modulus GV
38 GPa
Bulk Modulus KV
98 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
96 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
97 GPa
Elastic Anisotropy
1.62
Poisson's Ratio
0.35

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
2.45 0.00 0.00
0.00 2.40 0.00
0.00 0.00 2.40
Dielectric Tensor εij (total)
5.91 -0.00 0.00
-0.00 7.02 0.00
0.00 0.00 7.02
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
2.42
Polycrystalline dielectric constant εpoly
(total)
6.65
Refractive Index n
1.55
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CrWO4 (mp-18785) 0.1320 0.000 3
LiAg2F6 (mp-753881) 0.1290 0.042 3
Mo(RhO3)2 (mp-25070) 0.1231 0.048 3
CrSbO4 (mp-690095) 0.1480 0.000 3
CrSbO4 (mp-33857) 0.1359 0.000 3
LiFe3(OF3)2 (mp-779990) 0.2798 0.005 4
LiV3(OF3)2 (mp-868491) 0.2061 0.000 4
LiFe2OF5 (mp-779300) 0.2886 0.244 4
LiCo3(OF3)2 (mp-850982) 0.2373 0.022 4
Ta2CrNO5 (mp-849504) 0.2822 0.065 4
PdF2 (mp-1058) 0.1277 0.026 2
CoF2 (mp-556520) 0.1384 0.000 2
WO2 (mvc-6930) 0.1297 0.030 2
RuO2 (mp-825) 0.1130 0.000 2
WO2 (mp-19372) 0.1180 0.030 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

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: Fe_pv F
Final Energy/Atom
-5.6298 eV
Corrected Energy
-40.1389 eV
Uncorrected energy = -33.7789 eV Composition-based energy adjustment (-0.462 eV/atom x 4.0 atoms) = -1.8480 eV Composition-based energy adjustment (-2.256 eV/atom x 2.0 atoms) = -4.5120 eV Corrected energy = -40.1389 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 9166
  • 53986
  • 65702
  • 26603
  • 73729
  • 14143
  • 73730
Submitted by
User remarks:
  • Iron fluoride

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)