material

Fe2OF3

ID:

mp-763052

DOI:

10.17188/1293150


Material Details

Final Magnetic Moment
-2.000 μB

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

Magnetic Ordering
Ferri
Formation Energy / Atom
-2.452 eV

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

Energy Above Hull / Atom
0.057 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
4.20 g/cm3

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

Decomposes To
Fe2O3 + FeF2 + FeF3
Band Gap
0.920 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]
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.000 55.8
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.003 286.3
GaTe (mp-542812) <1 0 0> <0 1 1> 0.003 134.6
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.004 345.5
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.007 223.2
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.007 55.8
SiC (mp-7631) <1 0 0> <0 1 1> 0.008 235.6
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.011 279.1
Cu (mp-30) <1 1 0> <1 0 1> 0.011 148.1
GaN (mp-804) <0 0 1> <1 0 0> 0.012 188.0
LiF (mp-1138) <1 0 0> <1 1 0> 0.015 167.4
LaAlO3 (mp-2920) <1 0 1> <0 1 1> 0.019 302.9
SiC (mp-8062) <1 1 1> <0 1 0> 0.020 300.9
GaAs (mp-2534) <1 1 0> <1 1 0> 0.021 279.1
BN (mp-984) <1 1 1> <0 0 1> 0.022 135.6
LaAlO3 (mp-2920) <0 0 1> <0 1 1> 0.023 101.0
SiC (mp-11714) <1 0 1> <0 0 1> 0.025 195.9
CdTe (mp-406) <1 1 1> <0 1 1> 0.026 302.9
TiO2 (mp-390) <1 0 0> <1 1 0> 0.029 111.6
YVO4 (mp-19133) <1 1 1> <0 0 1> 0.030 165.7
WS2 (mp-224) <1 1 0> <0 1 1> 0.030 235.6
NdGaO3 (mp-3196) <0 1 1> <0 1 0> 0.031 210.6
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.033 210.9
InSb (mp-20012) <1 1 1> <0 1 1> 0.034 302.9
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.036 246.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.037 180.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.038 180.8
Ge (mp-32) <1 0 0> <1 1 0> 0.038 167.4
AlN (mp-661) <0 0 1> <0 1 1> 0.042 33.7
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.042 279.1
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.044 55.8
CeO2 (mp-20194) <1 1 0> <0 1 1> 0.047 168.3
BaF2 (mp-1029) <1 1 0> <0 1 1> 0.047 168.3
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.047 120.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.048 286.3
Si (mp-149) <1 1 0> <0 1 1> 0.049 168.3
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.050 165.7
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.051 90.3
Ge (mp-32) <1 1 0> <1 1 0> 0.051 279.1
TiO2 (mp-390) <1 1 0> <0 1 0> 0.053 210.6
SrTiO3 (mp-4651) <1 1 1> <0 1 0> 0.055 210.6
TePb (mp-19717) <1 1 0> <0 1 1> 0.056 302.9
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.062 241.1
SiC (mp-8062) <1 1 0> <0 1 1> 0.063 134.6
Te2W (mp-22693) <1 1 0> <0 0 1> 0.065 226.0
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.065 316.4
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.066 223.2
C (mp-48) <1 1 1> <0 0 1> 0.066 301.3
MgF2 (mp-1249) <1 0 0> <0 1 1> 0.066 101.0
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.067 188.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
143 99 89 0 0 0
99 143 89 0 0 0
89 89 199 0 0 0
0 0 0 35 0 0
0 0 0 0 34 0
0 0 0 0 0 87
Compliance Tensor Sij (10-12Pa-1)
14.6 -8.4 -2.7 0 0 0
-8.4 14.6 -2.8 0 0 0
-2.7 -2.8 7.5 0 0 0
0 0 0 28.5 0 0
0 0 0 0 29 0
0 0 0 0 0 11.5
Shear Modulus GV
45 GPa
Bulk Modulus KV
116 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
114 GPa
Shear Modulus GVRH
41 GPa
Bulk Modulus KVRH
115 GPa
Elastic Anisotropy
1.17
Poisson's Ratio
0.34

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.54518 0.00000
0.00000 0.00000 0.00000 -0.19056 0.00000 0.00000
0.70930 -0.03982 -0.02960 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.47700 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.71429

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
12
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Fe_pv O F
Final Energy/Atom
-5.7772 eV
Corrected Energy
-81.6633 eV
-81.6633 eV = -69.3268 eV (uncorrected energy) - 10.9320 eV (MP Advanced Correction) - 1.4046 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)