material

Fe4O5F3

ID:

mp-763353

DOI:

10.17188/1293436


Material Details

Final Magnetic Moment
19.000 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
-2.022 eV

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

Energy Above Hull / Atom
0.081 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
4.39 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
Imm2 [44]
Hall
I 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 ↑ ↓

  • 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]
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.008 316.2
TePb (mp-19717) <1 1 1> <1 0 1> 0.018 297.5
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.022 316.2
GaN (mp-804) <0 0 1> <0 1 0> 0.024 170.3
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.026 348.4
LiF (mp-1138) <1 1 0> <0 1 0> 0.033 212.9
MgO (mp-1265) <1 1 0> <0 0 1> 0.038 77.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.043 316.2
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.047 225.9
GaN (mp-804) <1 0 0> <1 0 0> 0.050 135.5
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.050 135.5
ZnO (mp-2133) <1 0 1> <0 1 0> 0.051 255.4
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.053 348.4
KP(HO2)2 (mp-23959) <0 1 1> <0 1 0> 0.058 212.9
ZnSe (mp-1190) <1 1 1> <0 1 0> 0.064 170.3
NaCl (mp-22862) <1 1 1> <0 1 0> 0.066 170.3
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.067 135.5
GaN (mp-804) <1 0 1> <1 0 0> 0.078 225.9
Mg (mp-153) <1 0 0> <1 0 0> 0.083 135.5
Mg (mp-153) <1 0 1> <1 0 0> 0.085 225.9
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.087 225.9
GaAs (mp-2534) <1 1 1> <0 1 0> 0.095 170.3
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.099 348.4
Ni (mp-23) <1 1 0> <0 0 1> 0.101 154.8
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.103 154.8
AlN (mp-661) <1 1 1> <1 0 0> 0.105 225.9
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.117 193.5
PbS (mp-21276) <1 1 0> <0 0 1> 0.118 154.8
SrTiO3 (mp-4651) <1 0 0> <1 1 1> 0.122 219.5
WS2 (mp-224) <0 0 1> <0 1 0> 0.126 170.3
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.127 170.3
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.134 271.0
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.136 309.7
MgO (mp-1265) <1 1 1> <0 1 0> 0.140 127.7
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.144 124.1
CdWO4 (mp-19387) <0 1 1> <0 1 1> 0.151 287.7
Al (mp-134) <1 0 0> <1 0 0> 0.161 316.2
Ge (mp-32) <1 1 1> <0 1 0> 0.164 170.3
C (mp-66) <1 0 0> <0 1 0> 0.165 127.7
InP (mp-20351) <1 0 0> <0 1 0> 0.167 212.9
TiO2 (mp-390) <0 0 1> <1 0 0> 0.167 271.1
ZnO (mp-2133) <0 0 1> <1 1 1> 0.168 292.6
Te2W (mp-22693) <0 0 1> <1 0 0> 0.188 45.2
PbS (mp-21276) <1 0 0> <0 1 0> 0.203 212.9
Fe2O3 (mp-24972) <1 1 0> <1 1 0> 0.205 124.1
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.206 127.7
CdS (mp-672) <1 1 1> <0 1 0> 0.212 255.4
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.226 193.5
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.241 186.2
Ga2O3 (mp-886) <1 1 -1> <1 0 1> 0.248 238.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
337 25 109 0 0 0
25 145 94 0 0 0
109 94 292 0 0 0
0 0 0 57 0 0
0 0 0 0 71 0
0 0 0 0 0 27
Compliance Tensor Sij (10-12Pa-1)
3.4 0.3 -1.3 0 0 0
0.3 8.7 -2.9 0 0 0
-1.3 -2.9 4.9 0 0 0
0 0 0 17.4 0 0
0 0 0 0 14.2 0
0 0 0 0 0 36.6
Shear Modulus GV
68 GPa
Bulk Modulus KV
137 GPa
Shear Modulus GR
52 GPa
Bulk Modulus KR
111 GPa
Shear Modulus GVRH
60 GPa
Bulk Modulus KVRH
124 GPa
Elastic Anisotropy
1.72
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
17
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Fe_pv O F
Final Energy/Atom
-6.0507 eV
Corrected Energy
-87.0517 eV
-87.0517 eV = -72.6082 eV (uncorrected energy) - 10.9320 eV (MP Advanced Correction) - 3.5114 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)