material

FeOF

ID:

mp-765125

DOI:

10.17188/1295736


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
-2.202 eV

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

Energy Above Hull / Atom
0.079 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
4.64 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
1.447 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
Fddd [70]
Hall
F 2 2 1d
Point Group
mmm
Crystal System
orthorhombic

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]
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.003 214.6
BN (mp-984) <1 1 0> <0 0 1> 0.009 268.2
SrTiO3 (mp-4651) <1 0 1> <0 1 0> 0.010 269.0
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.020 224.9
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.024 214.6
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.028 299.9
SiC (mp-11714) <1 0 1> <0 1 1> 0.030 258.0
BN (mp-984) <1 0 0> <0 0 1> 0.034 214.6
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.037 224.9
InP (mp-20351) <1 1 0> <0 1 0> 0.048 201.7
GaN (mp-804) <1 0 0> <1 1 0> 0.069 100.7
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.093 224.9
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.101 214.6
Cu (mp-30) <1 1 0> <0 1 0> 0.102 201.7
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.115 184.4
GaSe (mp-1943) <1 0 1> <1 0 1> 0.120 276.5
CdS (mp-672) <1 1 0> <0 1 0> 0.121 201.7
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.128 276.5
PbS (mp-21276) <1 1 0> <0 1 0> 0.130 201.7
ZnO (mp-2133) <1 1 0> <0 1 0> 0.135 269.0
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.136 299.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.137 149.9
C (mp-66) <1 1 0> <0 1 0> 0.140 201.7
Si (mp-149) <1 1 0> <0 0 1> 0.153 214.6
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.155 214.6
Cu (mp-30) <1 0 0> <1 0 0> 0.159 299.9
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.161 214.6
Ni (mp-23) <1 0 0> <1 0 1> 0.167 184.4
Ag (mp-124) <1 0 0> <1 0 1> 0.168 276.5
TiO2 (mp-390) <1 0 1> <0 0 1> 0.176 160.9
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.177 214.6
TiO2 (mp-390) <1 0 0> <1 0 0> 0.191 75.0
CsI (mp-614603) <1 0 0> <1 0 1> 0.191 184.4
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.206 134.5
Au (mp-81) <1 0 0> <1 0 1> 0.207 276.5
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.215 276.5
Mg (mp-153) <1 0 0> <1 1 0> 0.221 100.7
MgO (mp-1265) <1 1 0> <0 1 0> 0.227 201.7
C (mp-48) <1 0 0> <0 0 1> 0.240 214.6
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.250 184.4
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.254 224.9
BN (mp-984) <1 1 1> <1 0 0> 0.271 299.9
CdS (mp-672) <1 0 0> <0 1 1> 0.277 86.0
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.279 214.6
NdGaO3 (mp-3196) <0 1 1> <0 1 0> 0.282 269.0
NdGaO3 (mp-3196) <1 0 1> <0 1 0> 0.283 269.0
AlN (mp-661) <1 0 0> <0 0 1> 0.289 268.2
GaSe (mp-1943) <1 0 0> <0 0 1> 0.290 268.2
ZrO2 (mp-2858) <0 1 1> <0 1 0> 0.300 269.0
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.304 107.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
268 116 137 0 0 0
116 306 86 0 0 0
137 86 220 0 0 0
0 0 0 46 0 0
0 0 0 0 92 0
0 0 0 0 0 87
Compliance Tensor Sij (10-12Pa-1)
5.9 -1.4 -3.2 0 0 0
-1.4 4 -0.7 0 0 0
-3.2 -0.7 6.8 0 0 0
0 0 0 21.6 0 0
0 0 0 0 10.9 0
0 0 0 0 0 11.5
Shear Modulus GV
75 GPa
Bulk Modulus KV
164 GPa
Shear Modulus GR
68 GPa
Bulk Modulus KR
160 GPa
Shear Modulus GVRH
72 GPa
Bulk Modulus KVRH
162 GPa
Elastic Anisotropy
0.54
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
108
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Fe_pv O F
Final Energy/Atom
-5.9955 eV
Corrected Energy
-85.6866 eV
-85.6866 eV = -71.9454 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)