material

FeO

ID:

mp-776678

DOI:

10.17188/1304370

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Material Details

Final Magnetic Moment
8.000 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
-1.593 eV

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

Energy Above Hull / Atom
0.076 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
4.64 g/cm3

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

Decomposes To
FeO
Band Gap
0.428 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
P42/mmc [131]
Hall
-P 4c 2
Point Group
4/mmm
Crystal System
tetragonal

Band Structure

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

sign indicates spin ↑ ↓

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%)

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]
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.001 263.5
BN (mp-984) <0 0 1> <0 0 1> 0.006 103.5
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.007 150.6
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.008 122.3
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.009 94.7
C (mp-48) <1 0 0> <1 0 0> 0.011 251.2
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.011 83.7
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.015 251.2
CdS (mp-672) <0 0 1> <0 0 1> 0.018 169.4
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.021 94.1
Cu (mp-30) <1 1 1> <0 0 1> 0.023 112.9
PbS (mp-21276) <1 1 1> <0 0 1> 0.025 188.2
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.027 71.1
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.028 94.7
GaTe (mp-542812) <0 0 1> <1 0 0> 0.030 150.7
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.033 134.0
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.035 197.6
LaF3 (mp-905) <1 0 1> <1 1 1> 0.035 280.4
NdGaO3 (mp-3196) <1 1 1> <1 1 1> 0.039 203.9
Ni (mp-23) <1 1 1> <0 0 1> 0.042 150.6
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.045 167.5
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.050 310.5
CsI (mp-614603) <1 0 0> <0 0 1> 0.051 122.3
C (mp-48) <0 0 1> <0 0 1> 0.060 47.0
TiO2 (mp-390) <1 0 1> <0 0 1> 0.072 160.0
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.072 83.7
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.075 225.8
Si (mp-149) <1 1 0> <1 0 0> 0.078 83.7
Te2Mo (mp-602) <1 1 1> <0 0 1> 0.078 94.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.078 169.4
Te2W (mp-22693) <0 1 0> <1 1 0> 0.085 213.2
LaF3 (mp-905) <1 0 0> <1 0 0> 0.091 318.2
ZnTe (mp-2176) <1 1 1> <1 1 0> 0.092 331.6
GaSe (mp-1943) <1 0 1> <0 0 1> 0.097 272.9
NdGaO3 (mp-3196) <0 1 1> <1 0 1> 0.098 211.3
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.099 150.6
InAs (mp-20305) <1 1 1> <1 1 0> 0.101 331.6
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.102 211.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.103 112.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.105 84.7
Ga2O3 (mp-886) <0 1 0> <1 1 1> 0.110 280.4
Fe2O3 (mp-24972) <1 0 0> <1 1 1> 0.110 280.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.113 150.6
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.113 150.7
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.115 47.4
BN (mp-984) <1 1 1> <0 0 1> 0.119 103.5
SiC (mp-8062) <1 1 1> <1 0 1> 0.119 134.5
InAs (mp-20305) <1 0 0> <0 0 1> 0.120 37.6
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.120 71.1
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.122 251.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
227 32 80 0 0 0
32 227 80 0 0 0
80 80 318 0 0 0
0 0 0 11 0 0
0 0 0 0 11 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
4.8 -0.3 -1.2 0 0 0
-0.3 4.8 -1.2 0 0 0
-1.2 -1.2 3.7 0 0 0
0 0 0 88.8 0 0
0 0 0 0 88.8 0
0 0 0 0 0 375.7
Shear Modulus GV
44 GPa
Bulk Modulus KV
129 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
121 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
125 GPa
Elastic Anisotropy
20.19
Poisson's Ratio
0.40

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CuPtO2 (mp-997098) 0.1338 0.007 3
CuPdO2 (mp-997012) 0.1644 0.000 3
CuPdO2 (mp-996971) 0.1504 0.018 3
LiAuO2 (mp-996959) 0.1156 0.000 3
CuPtO2 (mp-996954) 0.1566 0.025 3
Cu2SiNiS4 (mp-1078922) 0.3366 0.288 4
PbO (mp-677074) 0.2046 0.406 2
CrO (mp-780820) 0.1247 0.082 2
PtS (mp-288) 0.1256 0.000 2
PdO (mp-1336) 0.0644 0.000 2
CuO (mp-1692) 0.1103 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

CaO powder with a purity of 99.9pct and SiO2 powder with a purity of 99.5pct were supplied by Sigma Aldrich Chemie (Munich, Germany). SiO2 and CaO powders were dried prior to weighing. FeO (wustite) [...]
FeO: An equimolar mixture of reagent-grade Fe3O4 and Fe powder was melted at 1723K (1450C) for 1hour with argon gas by using ferrous crucible, and then it was dumped on a steel plate with argon bl [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition FeO.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

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
Final Energy/Atom
-6.5732 eV
Corrected Energy
-33.1634 eV
-33.1634 eV = -26.2928 eV (uncorrected energy) - 5.4660 eV (MP Advanced Correction) - 1.4046 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)