material

Fe2O3F

ID:

mp-763351

DOI:

10.17188/1293434

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

Material Details

Final Magnetic Moment
9.032 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
-1.838 eV

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

Energy Above Hull / Atom
0.089 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
4.45 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
Amm2 [38]
Hall
A 2 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]
KCl (mp-23193) <1 1 0> <0 0 1> 0.003 57.9
CdSe (mp-2691) <1 1 0> <0 0 1> 0.006 328.3
LiTaO3 (mp-3666) <1 1 1> <0 1 1> 0.006 255.6
Mg (mp-153) <0 0 1> <0 1 0> 0.015 166.5
ZnO (mp-2133) <1 1 0> <0 1 0> 0.016 333.1
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.017 244.5
MgO (mp-1265) <1 1 0> <0 0 1> 0.020 77.3
CsI (mp-614603) <1 1 0> <0 0 1> 0.020 173.8
ZrO2 (mp-2858) <0 1 1> <0 1 0> 0.026 312.3
WSe2 (mp-1821) <1 0 0> <0 1 0> 0.032 249.8
YAlO3 (mp-3792) <1 1 1> <0 1 0> 0.041 62.5
LiTaO3 (mp-3666) <1 1 0> <0 1 0> 0.044 124.9
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.044 241.4
MoSe2 (mp-1634) <1 0 1> <0 1 1> 0.044 312.4
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.046 244.5
C (mp-66) <1 1 1> <0 0 1> 0.048 289.7
C (mp-48) <1 0 1> <1 0 1> 0.056 241.4
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 0.057 166.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.060 289.7
ZrO2 (mp-2858) <1 0 -1> <0 1 0> 0.061 145.7
GaN (mp-804) <1 1 1> <1 1 0> 0.065 244.5
NaCl (mp-22862) <1 1 1> <0 1 0> 0.069 166.5
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.069 83.3
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.070 154.5
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.072 173.8
TiO2 (mp-390) <1 0 1> <1 1 1> 0.078 157.7
PbS (mp-21276) <1 1 0> <0 0 1> 0.081 154.5
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.082 251.1
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.084 328.3
PbS (mp-21276) <1 1 1> <1 1 1> 0.088 315.4
LiGaO2 (mp-5854) <1 1 0> <1 0 1> 0.098 48.3
LaAlO3 (mp-2920) <1 1 1> <0 1 1> 0.103 255.6
PbS (mp-21276) <1 0 0> <0 1 0> 0.108 249.8
GaN (mp-804) <1 0 0> <1 0 0> 0.114 132.7
InP (mp-20351) <1 0 0> <0 1 0> 0.122 249.8
Mg (mp-153) <1 1 0> <0 1 0> 0.122 229.0
KP(HO2)2 (mp-23959) <0 1 1> <0 0 1> 0.129 212.5
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.129 244.5
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.130 173.8
GaP (mp-2490) <1 1 0> <0 0 1> 0.132 173.8
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.132 166.5
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.138 367.0
GaN (mp-804) <0 0 1> <1 0 1> 0.140 144.8
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.141 173.8
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.144 241.4
Mg (mp-153) <1 0 0> <1 0 0> 0.149 132.7
TiO2 (mp-390) <0 0 1> <1 0 1> 0.150 144.8
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.155 328.3
Al (mp-134) <1 0 0> <0 1 0> 0.157 229.0
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.160 132.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
306 19 120 0 0 0
19 187 105 0 0 0
120 105 304 0 0 0
0 0 0 56 0 0
0 0 0 0 70 0
0 0 0 0 0 29
Compliance Tensor Sij (10-12Pa-1)
3.9 0.6 -1.8 0 0 0
0.6 6.7 -2.6 0 0 0
-1.8 -2.6 4.9 0 0 0
0 0 0 18 0 0
0 0 0 0 14.3 0
0 0 0 0 0 33.9
Shear Modulus GV
68 GPa
Bulk Modulus KV
143 GPa
Shear Modulus GR
54 GPa
Bulk Modulus KR
124 GPa
Shear Modulus GVRH
61 GPa
Bulk Modulus KVRH
133 GPa
Elastic Anisotropy
1.39
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Fe3Co3(SbO8)2 (mp-761701) 0.4828 0.113 4
Ta2CrNO5 (mp-849681) 0.5204 0.075 4
LiMn2OF5 (mp-764255) 0.4962 0.041 4
LiMn3(OF3)2 (mp-767084) 0.3979 0.016 4
LiFe2OF5 (mp-779997) 0.5288 0.046 4
FeO2 (mvc-12905) 0.5190 0.154 2
VO2 (mvc-12077) 0.5248 0.079 2
TiO2 (mvc-12404) 0.5657 0.061 2
VO2 (mp-715553) 0.4552 0.071 2
ZrO2 (mp-776386) 0.5379 0.090 2
Fe2O3F (mp-763075) 0.1426 0.077 3
Fe2O3F (mp-763017) 0.1999 0.084 3
Fe2O3F (mp-764742) 0.2031 0.094 3
Fe2O3F (mp-780686) 0.1553 0.079 3
Fe2O3F (mp-781695) 0.1855 0.085 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
-6.1000 eV
Corrected Energy
-44.1726 eV
-44.1726 eV = -36.5997 eV (uncorrected energy) - 5.4660 eV (MP Advanced Correction) - 2.1069 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)