material

FeOF

ID:

mp-754053


Material Details

Final Magnetic Moment
0.000 μB

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

Magnetic Ordering
AFM
Formation Energy / Atom
-2.274 eV

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

Energy Above Hull / Atom
0.021 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
4.42 g/cm3

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

Decomposes To
Fe2O3 + FeF3
Band Gap
1.729 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

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]
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.000 183.6
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.006 257.1
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.008 190.1
Ni (mp-23) <1 0 0> <0 1 0> 0.009 147.7
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.016 183.6
TiO2 (mp-390) <0 0 1> <1 1 1> 0.019 188.5
Te2W (mp-22693) <0 1 0> <0 0 1> 0.029 216.6
CsI (mp-614603) <1 0 0> <1 0 1> 0.034 183.6
ZrO2 (mp-2858) <0 1 1> <0 1 0> 0.036 118.1
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.036 144.4
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.036 168.5
GaP (mp-2490) <1 0 0> <1 0 1> 0.038 183.6
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.041 72.2
CdS (mp-672) <0 0 1> <1 0 0> 0.042 244.4
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.043 216.6
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.044 244.4
C (mp-48) <0 0 1> <0 0 1> 0.046 120.3
MgO (mp-1265) <1 1 0> <1 1 1> 0.047 282.7
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.048 190.1
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.051 108.6
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.052 320.9
GdScO3 (mp-5690) <1 1 1> <1 0 0> 0.055 217.2
Al (mp-134) <1 1 0> <1 0 0> 0.056 162.9
TiO2 (mp-390) <1 1 1> <0 1 0> 0.058 324.8
BN (mp-984) <1 1 1> <0 1 0> 0.063 236.2
LiTaO3 (mp-3666) <0 0 1> <0 1 1> 0.063 304.8
YAlO3 (mp-3792) <1 1 1> <1 1 1> 0.064 188.5
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.065 135.8
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.065 190.1
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.065 135.8
Ge (mp-32) <1 1 0> <1 0 0> 0.066 190.1
Si (mp-149) <1 1 0> <1 0 1> 0.067 257.1
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.067 183.6
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.067 162.9
TePb (mp-19717) <1 0 0> <1 0 0> 0.068 217.2
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.071 257.1
GaTe (mp-542812) <1 0 0> <0 0 1> 0.073 312.9
ZnO (mp-2133) <1 0 1> <1 0 1> 0.080 220.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.085 162.9
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.088 220.3
ZnO (mp-2133) <1 1 1> <1 0 0> 0.092 190.1
LiNbO3 (mp-3731) <0 0 1> <0 1 1> 0.093 304.8
C (mp-66) <1 1 0> <0 0 1> 0.097 72.2
LiF (mp-1138) <1 1 0> <1 0 0> 0.098 162.9
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.102 216.6
InAs (mp-20305) <1 1 0> <0 0 1> 0.106 216.6
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.107 206.7
AlN (mp-661) <1 0 1> <1 0 0> 0.108 54.3
ZnO (mp-2133) <0 0 1> <1 0 0> 0.110 190.1
CdTe (mp-406) <1 0 0> <1 0 0> 0.111 217.2
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
NbFeO4 (mp-34591) 0.4153 0.047 3
MnOF (mp-768031) 0.2850 0.071 3
NbFeO4 (mp-691132) 0.4543 0.047 3
ScOF (mp-4662) 0.3051 0.048 3
TaGaO4 (mp-33508) 0.4504 0.037 3
LiMn2OF5 (mp-767727) 0.5220 0.092 4
LiVOF3 (mp-764787) 0.6000 0.017 4
LiV3O5F3 (mp-764776) 0.4953 0.042 4
LiMn3(OF3)2 (mp-767125) 0.5849 0.057 4
LiIn(MoO4)2 (mp-25088) 0.5882 0.025 4
NbO2 (mp-821) 0.5389 0.003 2
NbO2 (mp-557057) 0.5106 0.000 2
TaO2 (mp-510) 0.5352 0.055 2
ReN2 (mp-1019080) 0.4344 0.067 2
TiO2 (mp-1439) 0.5305 0.032 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
-6.0753 eV
Corrected Energy
-86.6444 eV
-86.6444 eV = -72.9032 eV (uncorrected energy) - 10.9320 eV (MP Advanced Correction) - 2.8092 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)