material

Fe2OF3

ID:

mp-752456


Material Details

Final Magnetic Moment
9.000 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
-1.755 eV

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

Energy Above Hull / Atom
0.747 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
FeF3 + Fe2O3 + FeF2
Band Gap
1.072 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

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
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

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Fe10O11F9 (mp-780434) 0.1961 0.080 3
Fe2OF3 (mp-780129) 0.2022 0.067 3
Fe3OF5 (mp-780496) 0.1745 0.316 3
Fe3OF5 (mp-850223) 0.1789 0.408 3
Fe2OF3 (mp-764716) 0.1939 0.034 3
LiFe2OF5 (mp-779997) 0.2947 0.023 4
LiFe3(OF3)2 (mp-779990) 0.3146 0.005 4
LiFe2OF5 (mp-779300) 0.2933 0.244 4
LiMn3(OF3)2 (mp-767084) 0.3246 0.014 4
LiCo3(OF3)2 (mp-850982) 0.3164 0.022 4
TiO2 (mp-775938) 0.3445 0.039 2
TiO2 (mp-766454) 0.3771 0.065 2
ZrO2 (mp-775980) 0.3108 0.051 2
HfO2 (mp-776097) 0.3078 0.028 2
CeSe2 (mp-1080630) 0.3706 0.129 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

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
-5.1159 eV
Corrected Energy
-74.5608 eV
Uncorrected energy = -61.3908 eV Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV Composition-based energy adjustment (-0.462 eV/atom x 6.0 atoms) = -2.7720 eV Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV Corrected energy = -74.5608 eV

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)