material

FeOF

ID:

mp-782681

DOI:

10.17188/1307679


Material Details

Final Magnetic Moment
20.000 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
-2.205 eV

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

Energy Above Hull / Atom
0.075 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
4.29 g/cm3

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

Decomposes To
Fe2O3 + FeF3
Band Gap
1.125 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
Pm [6]
Hall
P 2y
Point Group
m
Crystal System
monoclinic

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]
Te2W (mp-22693) <1 0 0> <1 0 0> 0.009 294.3
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.011 206.4
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.013 319.3
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.014 168.4
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.015 168.4
Si (mp-149) <1 1 0> <1 0 1> 0.018 168.4
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.018 294.8
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.019 309.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.021 176.9
YAlO3 (mp-3792) <0 1 1> <1 0 -1> 0.023 96.4
LiTaO3 (mp-3666) <1 0 0> <1 0 -1> 0.023 289.2
CdS (mp-672) <1 0 0> <0 1 1> 0.025 143.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.026 176.9
TePb (mp-19717) <1 1 0> <1 0 1> 0.026 303.1
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.027 162.1
SiC (mp-8062) <1 1 0> <1 0 1> 0.033 134.7
Te2W (mp-22693) <0 1 0> <1 0 -1> 0.040 160.7
SiC (mp-11714) <1 1 0> <0 0 1> 0.044 162.1
GaTe (mp-542812) <1 0 -1> <1 0 1> 0.045 303.1
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.046 132.7
Te2W (mp-22693) <1 1 0> <0 0 1> 0.053 221.1
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.056 250.6
ZnO (mp-2133) <1 1 1> <0 0 1> 0.057 221.1
LaAlO3 (mp-2920) <1 0 0> <0 1 1> 0.058 143.8
GaN (mp-804) <1 0 1> <1 0 1> 0.062 134.7
AlN (mp-661) <1 1 0> <0 0 1> 0.064 162.1
Cu (mp-30) <1 1 0> <1 0 1> 0.067 168.4
C (mp-48) <1 1 0> <0 0 1> 0.070 235.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.071 176.9
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.074 269.4
GaTe (mp-542812) <0 0 1> <1 0 1> 0.081 303.1
LaAlO3 (mp-2920) <1 0 1> <1 0 1> 0.081 303.1
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.082 206.0
BN (mp-984) <1 0 1> <0 0 1> 0.083 162.1
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.089 206.0
GaTe (mp-542812) <1 0 0> <1 0 1> 0.092 134.7
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.097 206.0
AlN (mp-661) <1 1 1> <1 0 -1> 0.100 225.0
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.100 206.0
Al (mp-134) <1 1 0> <0 0 1> 0.107 250.6
ZnSe (mp-1190) <1 1 0> <1 1 -1> 0.109 279.0
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.116 294.8
GaAs (mp-2534) <1 1 0> <1 1 -1> 0.118 279.0
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.122 206.0
SiC (mp-8062) <1 1 1> <1 0 0> 0.124 235.5
Al (mp-134) <1 0 0> <0 0 1> 0.126 176.9
TiO2 (mp-390) <1 0 1> <1 0 -1> 0.131 160.7
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.133 264.9
TeO2 (mp-2125) <1 0 0> <1 1 -1> 0.134 279.0
SiC (mp-7631) <1 0 1> <1 0 -1> 0.137 96.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
153 96 90 0 -26 0
96 279 92 0 -6 0
90 92 141 0 -17 0
0 0 0 56 0 -4
-26 -6 -17 0 84 0
0 0 0 -4 0 61
Compliance Tensor Sij (10-12Pa-1)
11.6 -2 -5.9 0 2.2 0
-2 4.9 -2 0 -0.7 0
-5.9 -2 12.3 0 0.6 0
0 0 0 17.9 0 1
2.2 -0.7 0.6 0 12.7 0
0 0 0 1 0 16.5
Shear Modulus GV
60 GPa
Bulk Modulus KV
126 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
111 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
118 GPa
Elastic Anisotropy
1.03
Poisson's Ratio
0.30

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: Fe_pv O F
Final Energy/Atom
-5.9990 eV
Corrected Energy
-85.7293 eV
-85.7293 eV = -71.9881 eV (uncorrected energy) - 10.9320 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)