material

FeO

ID:

mp-18905

DOI:

10.17188/1193609


Tags: Wuestite Iron oxide - HT Ferrous oxide - HT Iron oxide - alpha Iron oxide

Material Details

Final Magnetic Moment
4.005 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-1.255 eV

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

Energy Above Hull / Atom
0.414 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
5.93 g/cm3

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

Decomposes To
FeO
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.004 149.1
Si (mp-149) <1 0 0> <1 0 0> 0.006 149.1
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.009 279.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.021 223.6
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.024 225.9
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.024 105.4
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.026 210.8
NaCl (mp-22862) <1 1 1> <1 1 1> 0.026 225.9
LiF (mp-1138) <1 1 0> <1 1 0> 0.027 210.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.029 149.1
BN (mp-984) <1 0 0> <1 1 0> 0.030 289.9
GaN (mp-804) <1 0 0> <1 1 0> 0.034 184.5
TePb (mp-19717) <1 1 1> <1 1 1> 0.042 225.9
C (mp-48) <1 0 0> <1 1 0> 0.044 289.9
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.053 354.1
BN (mp-984) <0 0 1> <1 0 0> 0.055 130.4
Ni (mp-23) <1 1 0> <1 1 0> 0.056 52.7
C (mp-66) <1 0 0> <1 0 0> 0.062 167.7
Ge (mp-32) <1 0 0> <1 0 0> 0.066 167.7
CdTe (mp-406) <1 1 1> <1 1 1> 0.066 225.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.070 242.3
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.072 225.9
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.073 96.8
Mg (mp-153) <1 0 0> <1 1 0> 0.080 184.5
InSb (mp-20012) <1 1 1> <1 1 1> 0.083 225.9
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.098 298.2
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.099 354.1
SiC (mp-7631) <1 0 0> <1 0 0> 0.102 93.2
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.107 225.9
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.110 354.1
SiC (mp-7631) <1 1 0> <1 1 1> 0.112 161.4
GaAs (mp-2534) <1 1 1> <1 1 1> 0.113 225.9
C (mp-48) <1 1 1> <1 0 0> 0.114 205.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.114 316.8
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.116 237.2
TiO2 (mp-390) <1 0 0> <1 1 0> 0.117 184.5
Cu (mp-30) <1 0 0> <1 0 0> 0.125 167.7
Au (mp-81) <1 1 1> <1 0 0> 0.132 335.4
Te2W (mp-22693) <0 0 1> <1 1 0> 0.135 131.8
GaAs (mp-2534) <1 0 0> <1 0 0> 0.137 167.7
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.137 225.9
Al (mp-134) <1 1 0> <1 1 0> 0.145 210.8
Mg (mp-153) <1 1 1> <1 0 0> 0.148 149.1
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.149 279.5
TiO2 (mp-390) <1 0 1> <1 1 0> 0.149 79.1
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.152 79.1
GaN (mp-804) <1 1 0> <1 1 0> 0.153 237.2
Al (mp-134) <1 0 0> <1 0 0> 0.155 149.1
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.161 158.1
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.163 93.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
310 115 115 0 0 -0
115 310 115 -0 0 0
115 115 310 0 -0 0
0 -0 0 43 0 0
0 0 -0 0 43 0
-0 0 0 0 0 43
Compliance Tensor Sij (10-12Pa-1)
4 -1.1 -1.1 0 0 0
-1.1 4 -1.1 0 0 0
-1.1 -1.1 4 0 0 0
0 0 0 23.5 0 0
0 0 0 0 23.5 0
0 0 0 0 0 23.5
Shear Modulus GV
65 GPa
Bulk Modulus KV
180 GPa
Shear Modulus GR
55 GPa
Bulk Modulus KR
180 GPa
Shear Modulus GVRH
60 GPa
Bulk Modulus KVRH
180 GPa
Elastic Anisotropy
0.87
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
60
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: O Fe_pv
Final Energy/Atom
-6.2359 eV
Corrected Energy
-15.9071 eV
-15.9071 eV = -12.4718 eV (uncorrected energy) - 2.7330 eV (MP Advanced Correction) - 0.7023 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 633029
  • 633031
  • 31081
  • 180972
  • 60683
  • 633036
  • 180973
  • 633038
  • 53519
  • 27856
  • 180974
  • 82233
  • 82236
  • 76639

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)