material

FeOF

ID:

mp-763095

DOI:

10.17188/1293193


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
-2.230 eV

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

Energy Above Hull / Atom
0.051 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
4.35 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
1.922 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
Pmc21 [26]
Hall
P 2c 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]
SiC (mp-8062) <1 1 1> <0 1 0> 0.003 165.8
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.009 224.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.014 179.2
Cu (mp-30) <1 0 0> <1 0 0> 0.026 224.0
Al2O3 (mp-1143) <1 0 1> <0 1 1> 0.031 263.7
MgF2 (mp-1249) <1 0 0> <0 1 1> 0.040 29.3
MoSe2 (mp-1634) <1 0 0> <0 1 0> 0.042 103.6
InP (mp-20351) <1 0 0> <1 0 0> 0.047 179.2
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.057 345.5
SiC (mp-11714) <1 0 0> <0 1 0> 0.060 62.2
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.063 20.7
LaAlO3 (mp-2920) <0 0 1> <0 1 1> 0.063 205.1
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.063 186.5
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.064 186.5
WS2 (mp-224) <1 0 1> <1 1 1> 0.074 321.2
PbSe (mp-2201) <1 0 0> <0 1 1> 0.076 117.2
GaN (mp-804) <1 1 1> <1 1 0> 0.090 246.8
GaSb (mp-1156) <1 0 0> <0 1 1> 0.091 117.2
Au (mp-81) <1 0 0> <0 1 1> 0.093 87.9
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.096 53.5
CdTe (mp-406) <1 1 0> <0 1 0> 0.102 62.2
InSb (mp-20012) <1 1 0> <0 1 0> 0.105 62.2
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.107 224.0
CdSe (mp-2691) <1 0 0> <0 1 1> 0.107 117.2
AlN (mp-661) <1 0 0> <0 1 0> 0.108 62.2
TiO2 (mp-390) <0 0 1> <1 1 1> 0.116 214.1
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.116 224.0
CdS (mp-672) <0 0 1> <1 1 0> 0.116 246.8
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.117 290.1
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 0.122 310.8
LiGaO2 (mp-5854) <1 1 1> <0 1 0> 0.124 165.8
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.125 44.8
PbSe (mp-2201) <1 1 0> <0 1 0> 0.129 165.8
AlN (mp-661) <1 1 0> <0 1 0> 0.137 269.4
SrTiO3 (mp-4651) <1 0 0> <1 1 1> 0.139 267.7
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.144 197.4
Ag (mp-124) <1 0 0> <0 1 1> 0.146 87.9
Ni (mp-23) <1 0 0> <0 1 1> 0.147 146.5
InSb (mp-20012) <1 0 0> <1 0 0> 0.149 44.8
SiC (mp-11714) <1 0 1> <0 1 1> 0.154 263.7
GaSb (mp-1156) <1 1 0> <0 1 0> 0.154 165.8
NdGaO3 (mp-3196) <1 0 0> <1 1 1> 0.156 267.7
CdS (mp-672) <1 0 1> <0 1 1> 0.157 263.7
Te2Mo (mp-602) <1 1 1> <0 1 0> 0.158 290.1
TePb (mp-19717) <1 1 1> <1 0 0> 0.158 224.0
Ga2O3 (mp-886) <1 0 -1> <0 1 1> 0.161 117.2
BN (mp-984) <1 1 1> <0 1 0> 0.168 269.4
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.169 160.6
TeO2 (mp-2125) <0 1 0> <0 1 0> 0.170 207.2
CdTe (mp-406) <1 0 0> <1 0 0> 0.170 44.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
223 26 100 0 0 0
26 239 105 0 0 0
100 105 272 0 0 0
0 0 0 57 0 0
0 0 0 0 55 0
0 0 0 0 0 29
Compliance Tensor Sij (10-12Pa-1)
5.4 0.3 -2.1 0 0 0
0.3 5.1 -2.1 0 0 0
-2.1 -2.1 5.2 0 0 0
0 0 0 17.6 0 0
0 0 0 0 18.1 0
0 0 0 0 0 34
Shear Modulus GV
62 GPa
Bulk Modulus KV
133 GPa
Shear Modulus GR
52 GPa
Bulk Modulus KR
125 GPa
Shear Modulus GVRH
57 GPa
Bulk Modulus KVRH
129 GPa
Elastic Anisotropy
0.98
Poisson's Ratio
0.31

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.09966 0.39296 0.02839 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.39296
0.00000 0.00000 0.00000 0.00000 0.02839 0.00000
Piezoelectric Modulus ‖eijmax
0.40640 C/m2
Crystallographic Direction vmax
-1.00000
0.00001
-0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.59 0.00 0.00
0.00 4.59 0.00
0.00 0.00 3.83
Dielectric Tensor εij (total)
15.05 0.00 -0.00
0.00 15.06 -0.00
-0.00 -0.00 11.33
Polycrystalline dielectric constant εpoly
(electronic contribution)
1.44
Polycrystalline dielectric constant εpoly
(total)
1.44
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) 0.6591 0.064 4
Mn2Nb2ZnO9 (mvc-11109) 0.6386 0.128 4
LiCo3(OF3)2 (mp-850982) 0.6535 0.086 4
LiV3(OF3)2 (mp-868491) 0.6117 0.046 4
LiV2OF5 (mp-765780) 0.6397 0.031 4
BiO2 (mvc-15392) 0.4866 0.094 2
MnO2 (mvc-12022) 0.4336 0.000 2
CoO2 (mvc-14149) 0.4683 0.000 2
NiO2 (mvc-12050) 0.4008 0.161 2
MnO2 (mp-19395) 0.4328 0.000 2
CoOF (mp-778833) 0.3708 0.128 3
FeOF (mp-762920) 0.3498 0.063 3
FeOF (mp-763009) 0.0323 0.052 3
FeOF (mp-763136) 0.0725 0.054 3
FeOF (mp-763213) 0.3507 0.098 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
-6.0235 eV
Corrected Energy
-86.0233 eV
-86.0233 eV = -72.2822 eV (uncorrected energy) - 10.9320 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)