material

AlFeF5

ID:

mp-561238

DOI:

10.17188/1271928


Tags: Iron aluminium fluoride

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
-3.388 eV

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

Energy Above Hull / Atom
0.008 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
3.42 g/cm3

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

Decomposes To
FeF2 + AlF3
Band Gap
4.377 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
Immm [71]
Hall
-I 2 2
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material
  • 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]
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.005 265.0
Cu (mp-30) <1 0 0> <0 0 1> 0.009 91.2
Te2W (mp-22693) <1 1 1> <0 0 1> 0.017 114.0
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.018 178.9
BaF2 (mp-1029) <1 0 0> <1 0 1> 0.020 159.0
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.026 205.1
LaF3 (mp-905) <0 0 1> <0 0 1> 0.027 45.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.027 182.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.027 182.3
BN (mp-984) <0 0 1> <0 0 1> 0.027 136.7
LiF (mp-1138) <1 1 1> <1 0 1> 0.028 318.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.031 45.6
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.031 205.1
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.045 45.6
AlN (mp-661) <0 0 1> <0 0 1> 0.046 68.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.046 143.5
DyScO3 (mp-31120) <0 1 1> <0 1 1> 0.048 106.8
InP (mp-20351) <1 1 0> <0 1 0> 0.055 300.6
AlN (mp-661) <1 0 1> <1 0 0> 0.060 143.5
TiO2 (mp-390) <1 0 1> <1 0 0> 0.060 239.2
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.065 159.0
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.067 182.3
AlN (mp-661) <1 0 0> <1 0 1> 0.068 159.0
TePb (mp-19717) <1 1 0> <0 1 0> 0.074 246.0
CdS (mp-672) <0 0 1> <0 0 1> 0.077 45.6
InAs (mp-20305) <1 1 1> <0 1 0> 0.078 327.9
ZnTe (mp-2176) <1 1 1> <0 1 0> 0.088 327.9
CdWO4 (mp-19387) <0 0 1> <0 1 0> 0.090 273.3
GdScO3 (mp-5690) <1 0 1> <0 1 1> 0.092 284.7
GaSe (mp-1943) <1 0 1> <1 1 0> 0.098 275.5
LaAlO3 (mp-2920) <1 1 0> <0 1 0> 0.099 246.0
Ag (mp-124) <1 1 0> <0 1 0> 0.102 218.6
InP (mp-20351) <1 1 1> <0 0 1> 0.106 182.3
TbScO3 (mp-31119) <0 1 1> <0 1 1> 0.110 106.8
KCl (mp-23193) <1 1 0> <0 0 1> 0.110 114.0
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.110 159.5
AlN (mp-661) <1 1 1> <1 0 1> 0.111 318.0
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.113 296.3
KP(HO2)2 (mp-23959) <1 1 0> <0 0 1> 0.116 136.7
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.122 212.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.125 95.7
CdTe (mp-406) <1 1 0> <0 1 0> 0.141 246.0
GaTe (mp-542812) <0 0 1> <0 0 1> 0.142 227.9
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.142 212.0
CaCO3 (mp-3953) <1 0 1> <0 1 0> 0.145 273.3
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.147 275.5
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.147 265.0
InSb (mp-20012) <1 1 0> <0 1 0> 0.161 246.0
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.165 239.2
C (mp-66) <1 0 0> <0 0 1> 0.166 91.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
147 25 58 0 0 0
25 323 37 0 0 0
58 37 223 0 0 0
0 0 0 30 0 0
0 0 0 0 42 0
0 0 0 0 0 19
Compliance Tensor Sij (10-12Pa-1)
7.7 -0.4 -1.9 0 0 0
-0.4 3.2 -0.4 0 0 0
-1.9 -0.4 5.1 0 0 0
0 0 0 33.6 0 0
0 0 0 0 23.9 0
0 0 0 0 0 51.5
Shear Modulus GV
56 GPa
Bulk Modulus KV
104 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
96 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
100 GPa
Elastic Anisotropy
2.62
Poisson's Ratio
0.30

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.14 -0.00 0.01
-0.00 2.12 0.01
0.01 0.01 2.13
Dielectric Tensor εij (total)
7.37 0.46 0.52
0.46 6.43 -1.25
0.52 -1.25 6.14
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.13
Polycrystalline dielectric constant εpoly
(total)
6.65
Refractive Index n
1.46
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
84
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Al Fe_pv F
Final Energy/Atom
-5.7565 eV
Corrected Energy
-43.0285 eV
-43.0285 eV = -40.2955 eV (uncorrected energy) - 2.7330 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 78012

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)