material

FeF4

ID:

mvc-13960

DOI:

10.17188/1319006


Material Details

Final Magnetic Moment
8.000 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
-2.069 eV

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

Energy Above Hull / Atom
0.149 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
2.92 g/cm3

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

Decomposes To
F2 + FeF3
Band Gap
1.623 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/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
Crystal System
tetragonal
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]
CdWO4 (mp-19387) <0 0 1> <1 0 0> -0.410 275.4
MoSe2 (mp-1634) <0 0 1> <1 0 0> -0.343 220.3
WSe2 (mp-1821) <0 0 1> <1 0 0> -0.343 220.3
CdS (mp-672) <1 1 0> <1 0 1> -0.114 250.4
Te2Mo (mp-602) <0 0 1> <1 0 1> -0.092 187.8
LiAlO2 (mp-3427) <1 1 0> <1 0 0> -0.043 330.5
ZrO2 (mp-2858) <0 1 0> <1 0 1> -0.014 313.0
NdGaO3 (mp-3196) <0 0 1> <1 0 1> -0.013 62.6
NdGaO3 (mp-3196) <0 1 0> <1 0 1> -0.006 125.2
YAlO3 (mp-3792) <0 0 1> <1 0 1> -0.005 250.4
ZrO2 (mp-2858) <1 1 -1> <1 1 0> -0.003 311.6
GaN (mp-804) <1 0 1> <1 1 1> -0.001 250.1
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> -0.001 187.8
LiF (mp-1138) <1 1 0> <1 0 1> -0.001 187.8
CeO2 (mp-20194) <1 1 0> <1 0 1> -0.001 125.2
Si (mp-149) <1 1 0> <1 0 1> -0.000 125.2
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.000 62.6
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.000 267.4
BN (mp-984) <1 1 0> <1 1 1> 0.000 166.8
Ge (mp-32) <1 1 0> <1 0 1> 0.001 187.8
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.001 313.0
ZnO (mp-2133) <0 0 1> <1 0 1> 0.002 187.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.002 326.9
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.003 62.6
SiC (mp-7631) <1 0 1> <0 0 1> 0.003 237.7
SiC (mp-11714) <1 0 0> <1 1 0> 0.003 155.8
Ni (mp-23) <1 1 0> <1 0 1> 0.003 187.8
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.003 29.7
Si (mp-149) <1 0 0> <0 0 1> 0.004 29.7
Ge (mp-32) <1 0 0> <0 0 1> 0.004 267.4
GaAs (mp-2534) <1 1 0> <1 0 1> 0.004 187.8
AlN (mp-661) <0 0 1> <1 0 1> 0.005 187.8
Mg (mp-153) <1 1 1> <1 0 0> 0.006 330.5
CdS (mp-672) <1 0 1> <0 0 1> 0.006 356.6
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.006 55.1
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.007 330.5
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.007 187.8
Mg (mp-153) <1 1 0> <1 0 1> 0.007 250.4
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.008 89.1
LiF (mp-1138) <1 1 1> <1 1 0> 0.008 233.7
AlN (mp-661) <1 0 1> <1 0 0> 0.008 330.5
InSb (mp-20012) <1 1 0> <1 1 1> 0.009 250.1
Cu (mp-30) <1 0 0> <0 0 1> 0.009 118.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.009 148.6
AlN (mp-661) <1 1 0> <1 0 0> 0.009 55.1
YVO4 (mp-19133) <1 1 1> <1 0 0> 0.010 165.3
CdTe (mp-406) <1 1 0> <1 1 1> 0.010 250.1
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.011 326.9
GaAs (mp-2534) <1 0 0> <0 0 1> 0.011 267.4
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.012 155.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
32 8 2 0 0 0
8 32 2 -0 0 0
2 2 16 -0 0 0
0 -0 -0 -27 0 0
0 0 0 0 -27 0
0 0 0 0 0 24
Compliance Tensor Sij (10-12Pa-1)
33.9 -8.6 -2.5 0 0 0
-8.6 33.9 -2.5 0 0 0
-2.5 -2.5 64.4 0 0 0
0 0 0 -37.1 0 0
0 0 0 0 -37.1 0
0 0 0 0 0 41.2
Shear Modulus GV
-1 GPa
Bulk Modulus KV
11 GPa
Shear Modulus GR
31 GPa
Bulk Modulus KR
10 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
10 GPa
Elastic Anisotropy
-5.05
Poisson's Ratio
0.02

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
72
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Fe_pv F
Final Energy/Atom
-4.3514 eV
Corrected Energy
-48.9799 eV
-48.9799 eV = -43.5139 eV (uncorrected energy) - 5.4660 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ion_substituition

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)