material

FeO

ID:

mp-781777

DOI:

10.17188/1268532


Material Details

Final Magnetic Moment
-16.000 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
4.45 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal

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]
Ag (mp-124) <1 1 1> <0 0 1> 0.000 30.0
Ag (mp-124) <1 0 0> <0 0 1> 0.007 189.8
Cu (mp-30) <1 0 0> <0 0 1> 0.014 209.7
Au (mp-81) <1 1 1> <0 0 1> 0.018 30.0
AlN (mp-661) <1 0 0> <0 0 1> 0.021 249.7
SiC (mp-11714) <1 1 0> <1 0 0> 0.023 109.2
AlN (mp-661) <1 1 1> <0 0 1> 0.025 169.8
TiO2 (mp-390) <1 1 0> <1 1 0> 0.027 315.2
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.031 126.1
NaCl (mp-22862) <1 1 0> <1 1 1> 0.033 319.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.035 69.9
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.040 109.9
Au (mp-81) <1 0 0> <0 0 1> 0.041 189.8
ZnO (mp-2133) <1 1 0> <1 0 0> 0.047 182.0
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.047 279.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.051 179.8
SiC (mp-7631) <1 0 1> <0 0 1> 0.055 189.8
SiC (mp-11714) <1 0 0> <1 0 0> 0.055 218.4
BN (mp-984) <1 1 1> <0 0 1> 0.060 269.7
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.062 159.8
BN (mp-984) <1 1 0> <0 0 1> 0.066 269.7
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.092 264.2
PbS (mp-21276) <1 1 1> <0 0 1> 0.095 189.8
KCl (mp-23193) <1 1 1> <0 0 1> 0.095 69.9
CdS (mp-672) <1 0 1> <1 0 0> 0.099 291.2
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.099 139.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.101 129.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.102 269.7
AlN (mp-661) <1 1 0> <1 0 0> 0.102 109.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.102 69.9
TePb (mp-19717) <1 0 0> <0 0 1> 0.107 349.6
GaP (mp-2490) <1 1 1> <0 0 1> 0.109 159.8
C (mp-48) <1 0 0> <0 0 1> 0.116 249.7
TePb (mp-19717) <1 1 0> <1 0 1> 0.118 301.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.120 189.8
AlN (mp-661) <1 0 1> <1 1 0> 0.124 126.1
Cu (mp-30) <1 1 0> <0 0 1> 0.125 149.8
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.127 309.6
InSb (mp-20012) <1 1 1> <0 0 1> 0.130 309.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.142 119.9
InP (mp-20351) <1 1 0> <1 1 0> 0.151 252.2
CdTe (mp-406) <1 1 1> <0 0 1> 0.152 309.6
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.155 139.8
MoSe2 (mp-1634) <1 1 1> <0 0 1> 0.156 89.9
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.157 189.8
Mg (mp-153) <1 0 0> <0 0 1> 0.158 279.7
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.160 309.6
PbSe (mp-2201) <1 0 0> <0 0 1> 0.162 349.6
Ge (mp-32) <1 0 0> <0 0 1> 0.162 99.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.165 49.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
156 104 103 0 0 0
104 156 103 0 0 0
103 103 187 0 0 0
-0 0 0 36 0 0
0 0 0 0 36 -0
0 0 0 0 0 26
Compliance Tensor Sij (10-12Pa-1)
13.1 -6.2 -3.8 0 0 0
-6.2 13.1 -3.8 0 0 0
-3.8 -3.8 9.5 0 0 0
0 0 0 28 0 0
0 0 0 0 28 0
0 0 0 0 0 38.6
Shear Modulus GV
32 GPa
Bulk Modulus KV
124 GPa
Shear Modulus GR
31 GPa
Bulk Modulus KR
124 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
124 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
64
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Fe_pv O
Final Energy/Atom
-6.5734 eV
Corrected Energy
-66.3282 eV
-66.3282 eV = -52.5871 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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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)