material

Fe2O3F

ID:

mp-764742

DOI:

10.17188/1295254


Material Details

Final Magnetic Moment
1.244 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Ferri
Formation Energy / Atom
-1.827 eV

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

Energy Above Hull / Atom
0.098 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
4.49 g/cm3

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

Decomposes To
Fe2O3 + FeF3 + O2
Band Gap
0.000 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 ↑ ↓

  • 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]
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.002 44.1
Ni (mp-23) <1 1 0> <1 0 1> 0.009 138.9
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.016 220.5
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.017 210.9
InP (mp-20351) <1 0 0> <1 0 0> 0.017 176.4
LaAlO3 (mp-2920) <1 1 1> <0 1 0> 0.023 254.0
C (mp-66) <1 1 1> <0 0 1> 0.024 267.1
WS2 (mp-224) <1 1 0> <1 1 0> 0.025 157.1
LiTaO3 (mp-3666) <1 1 1> <0 1 0> 0.026 254.0
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.026 182.8
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.027 220.5
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.027 185.1
CdTe (mp-406) <1 1 0> <1 0 1> 0.029 185.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.031 267.1
KCl (mp-23193) <1 1 1> <0 1 1> 0.032 283.8
LiNbO3 (mp-3731) <0 0 1> <0 1 1> 0.032 94.6
Fe3O4 (mp-19306) <1 1 1> <0 1 1> 0.033 126.1
LiTaO3 (mp-3666) <1 1 0> <0 0 1> 0.034 126.5
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.037 185.1
InSb (mp-20012) <1 1 0> <1 0 1> 0.039 185.1
TePb (mp-19717) <1 1 1> <0 0 1> 0.040 225.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.044 261.8
LiTaO3 (mp-3666) <0 0 1> <0 1 1> 0.048 94.6
C (mp-66) <1 0 0> <0 0 1> 0.051 154.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.055 352.8
WS2 (mp-224) <1 1 1> <1 1 0> 0.061 157.1
LiNbO3 (mp-3731) <1 1 0> <0 0 1> 0.062 126.5
CdS (mp-672) <1 0 0> <1 1 0> 0.063 261.8
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.063 314.1
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.064 52.4
ZnO (mp-2133) <1 0 1> <1 1 1> 0.065 216.9
MoSe2 (mp-1634) <1 0 1> <0 1 0> 0.066 310.5
GaN (mp-804) <0 0 1> <0 0 1> 0.068 168.7
MoS2 (mp-1434) <1 1 1> <0 0 1> 0.069 239.0
TePb (mp-19717) <1 1 0> <1 0 1> 0.071 185.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.082 352.8
TePb (mp-19717) <1 0 0> <1 1 0> 0.083 261.8
LiF (mp-1138) <1 1 1> <1 0 1> 0.084 231.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.084 44.1
Au (mp-81) <1 0 0> <1 0 0> 0.086 88.2
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.086 98.4
YAlO3 (mp-3792) <0 1 0> <0 1 1> 0.087 157.7
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.087 314.1
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.087 154.7
Mg (mp-153) <0 0 1> <1 1 0> 0.089 52.4
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.099 157.1
WSe2 (mp-1821) <0 0 1> <0 1 1> 0.100 126.1
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.100 261.8
MoSe2 (mp-1634) <0 0 1> <0 1 1> 0.101 126.1
TiO2 (mp-390) <1 0 0> <1 0 1> 0.105 185.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
165 103 112 0 0 0
103 162 108 0 0 0
112 108 301 0 0 0
0 0 0 62 0 0
0 0 0 0 64 0
0 0 0 0 0 104
Compliance Tensor Sij (10-12Pa-1)
10.9 -5.6 -2.1 0 0 0
-5.6 11 -1.9 0 0 0
-2.1 -1.9 4.8 0 0 0
0 0 0 16 0 0
0 0 0 0 15.6 0
0 0 0 0 0 9.6
Shear Modulus GV
66 GPa
Bulk Modulus KV
142 GPa
Shear Modulus GR
56 GPa
Bulk Modulus KR
131 GPa
Shear Modulus GVRH
61 GPa
Bulk Modulus KVRH
136 GPa
Elastic Anisotropy
1.02
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
48
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Fe_pv O F
Final Energy/Atom
-6.0901 eV
Corrected Energy
-88.2275 eV
-88.2275 eV = -73.0817 eV (uncorrected energy) - 10.9320 eV (MP Advanced Correction) - 4.2137 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)