material

FeOF

ID:

mp-763136

DOI:

10.17188/1293234

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Material Details

Final Magnetic Moment
10.000 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
-2.227 eV

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

Energy Above Hull / Atom
0.054 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
4.33 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
1.677 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
Pmn21 [31]
Hall
P 2ac 2
Point Group
mm2
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 ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
NaCl (mp-22862) <1 0 0> <1 0 1> 0.007 161.4
GaTe (mp-542812) <1 0 1> <0 0 1> 0.009 293.9
SiC (mp-8062) <1 1 1> <0 1 1> 0.012 166.8
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.019 292.9
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.023 322.8
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.023 245.6
SiC (mp-11714) <1 0 0> <0 1 1> 0.025 62.5
AlN (mp-661) <1 0 1> <1 0 1> 0.026 53.8
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.027 112.6
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.034 161.6
AlN (mp-661) <1 0 0> <0 1 1> 0.044 62.5
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.046 112.6
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.046 225.3
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.048 242.1
Te2Mo (mp-602) <1 1 0> <1 0 1> 0.062 188.3
ZrO2 (mp-2858) <1 1 -1> <0 1 1> 0.068 229.3
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.070 14.7
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.074 53.8
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.076 188.3
PbSe (mp-2201) <1 0 0> <0 0 1> 0.077 117.6
Ni (mp-23) <1 0 0> <0 0 1> 0.081 73.5
Cu (mp-30) <1 1 0> <0 1 1> 0.088 166.8
LiGaO2 (mp-5854) <1 1 1> <0 1 1> 0.088 166.8
InP (mp-20351) <1 0 0> <0 0 1> 0.093 176.3
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.098 188.3
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.101 214.9
GaSb (mp-1156) <1 0 0> <0 0 1> 0.102 117.6
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.104 153.5
BN (mp-984) <1 1 1> <0 1 1> 0.104 271.0
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.105 188.3
Au (mp-81) <1 0 0> <0 0 1> 0.105 88.2
KCl (mp-23193) <1 1 1> <1 1 1> 0.106 214.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.108 117.6
BaF2 (mp-1029) <1 1 0> <0 1 1> 0.111 166.8
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.113 73.5
MoSe2 (mp-1634) <1 0 0> <0 1 1> 0.120 104.2
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.122 350.3
MgO (mp-1265) <1 1 0> <0 1 1> 0.122 229.3
CdS (mp-672) <0 0 1> <1 0 1> 0.122 242.1
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.122 293.9
CdSe (mp-2691) <1 0 0> <0 0 1> 0.127 117.6
Si (mp-149) <1 1 0> <0 0 1> 0.128 293.9
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.129 322.8
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.133 112.6
LaF3 (mp-905) <1 0 1> <0 0 1> 0.136 279.2
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.138 205.7
AlN (mp-661) <0 0 1> <0 0 1> 0.141 102.9
MgF2 (mp-1249) <1 1 0> <0 1 1> 0.142 20.8
CdWO4 (mp-19387) <0 1 0> <0 1 1> 0.144 187.6
C (mp-48) <1 0 1> <1 1 1> 0.146 276.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
158 99 105 0 0 0
99 167 113 0 0 0
105 113 276 0 0 0
0 0 0 59 0 0
0 0 0 0 51 0
0 0 0 0 0 92
Compliance Tensor Sij (10-12Pa-1)
10.9 -5.1 -2.1 0 0 0
-5.1 10.6 -2.4 0 0 0
-2.1 -2.4 5.4 0 0 0
0 0 0 17 0 0
0 0 0 0 19.4 0
0 0 0 0 0 10.8
Shear Modulus GV
59 GPa
Bulk Modulus KV
137 GPa
Shear Modulus GR
52 GPa
Bulk Modulus KR
128 GPa
Shear Modulus GVRH
56 GPa
Bulk Modulus KVRH
133 GPa
Elastic Anisotropy
0.77
Poisson's Ratio
0.32

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
-0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001
-0.00001 0.00004 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.00004 C/m2
Crystallographic Direction vmax
-0.00000
1.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.62 0.00 0.00
0.00 5.18 0.00
0.00 0.00 4.56
Dielectric Tensor εij (total)
11.37 0.00 0.00
0.00 16.46 0.00
0.00 0.00 16.18
Polycrystalline dielectric constant εpoly
(electronic contribution)
1.45
Polycrystalline dielectric constant εpoly
(total)
1.45
Refractive Index n
1.20
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiTa2CuO6 (mp-755367) 0.6462 0.064 4
Mn2Nb2ZnO9 (mvc-11109) 0.6271 0.128 4
LiCo3(OF3)2 (mp-850982) 0.6426 0.086 4
LiV3(OF3)2 (mp-868491) 0.5985 0.046 4
LiV2OF5 (mp-765780) 0.6328 0.031 4
BiO2 (mvc-15392) 0.4928 0.094 2
MnO2 (mvc-12022) 0.4280 0.000 2
CoO2 (mvc-14149) 0.4565 0.000 2
NiO2 (mvc-12050) 0.4154 0.161 2
MnO2 (mp-19395) 0.4282 0.000 2
CoOF (mp-778833) 0.3619 0.128 3
FeOF (mp-762920) 0.3632 0.063 3
FeOF (mp-763009) 0.0731 0.052 3
FeOF (mp-763213) 0.3608 0.098 3
FeOF (mp-763095) 0.0725 0.051 3
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 O F
Final Energy/Atom
-6.0203 eV
Corrected Energy
-42.9924 eV
-42.9924 eV = -36.1218 eV (uncorrected energy) - 5.4660 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)