material

FeO

ID:

mp-715262

DOI:

10.17188/1286665


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
-1.669 eV

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

Energy Above Hull / Atom
0.000 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
5.58 g/cm3

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

Decomposes To
Stable
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
I4/mmm [139]
Hall
-I 4 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 ↑ ↓

  • 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]
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.000 133.5
WS2 (mp-224) <1 0 1> <0 0 1> 0.004 92.4
KCl (mp-23193) <1 0 0> <0 0 1> 0.006 41.1
GaN (mp-804) <1 0 0> <1 0 1> 0.006 16.8
C (mp-66) <1 0 0> <0 0 1> 0.007 51.3
Ge (mp-32) <1 0 0> <0 0 1> 0.008 133.5
SrTiO3 (mp-4651) <1 1 1> <0 0 1> 0.010 277.2
GaN (mp-804) <0 0 1> <0 0 1> 0.011 71.9
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.013 215.6
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.015 185.3
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.015 164.3
GaTe (mp-542812) <0 0 1> <1 1 0> 0.017 75.5
Al (mp-134) <1 0 0> <0 0 1> 0.017 82.1
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.022 143.7
Mg (mp-153) <1 0 1> <0 0 1> 0.022 112.9
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.025 215.6
Mg (mp-153) <1 0 0> <1 0 1> 0.025 16.8
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.027 84.2
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.028 154.0
GaAs (mp-2534) <1 0 0> <0 0 1> 0.029 133.5
Te2Mo (mp-602) <1 0 0> <1 0 1> 0.031 219.0
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.031 164.3
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.032 195.1
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.034 318.3
Mg (mp-153) <1 1 1> <1 1 0> 0.034 151.1
TiO2 (mp-390) <1 0 0> <0 0 1> 0.035 184.8
Te2W (mp-22693) <1 0 1> <1 0 1> 0.036 101.1
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 0.037 253.7
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.038 277.2
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.039 132.2
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.040 168.4
GaN (mp-804) <1 1 0> <1 0 1> 0.041 117.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.042 82.1
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.043 117.9
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.047 215.6
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.049 133.5
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.057 207.7
Te2W (mp-22693) <0 1 1> <1 0 0> 0.059 173.6
BN (mp-984) <1 0 0> <0 0 1> 0.061 154.0
Te2W (mp-22693) <0 0 1> <1 0 1> 0.068 67.4
GaTe (mp-542812) <1 0 -1> <1 1 0> 0.069 75.5
GaN (mp-804) <1 0 1> <0 0 1> 0.074 112.9
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.077 117.9
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.080 106.8
AlN (mp-661) <1 1 1> <1 0 1> 0.081 202.1
LiTaO3 (mp-3666) <1 0 1> <1 0 1> 0.083 151.6
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.084 151.6
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.086 252.6
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.086 318.3
C (mp-48) <1 0 1> <1 0 1> 0.087 101.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
125 82 115 0 0 0
82 125 115 0 0 0
115 115 349 0 0 0
0 0 0 48 0 0
0 0 0 0 48 0
0 0 0 0 0 42
Compliance Tensor Sij (10-12Pa-1)
15.6 -8 -2.5 0 0 0
-8 15.6 -2.5 0 0 0
-2.5 -2.5 4.5 0 0 0
0 0 0 20.6 0 0
0 0 0 0 20.6 0
0 0 0 0 0 23.8
Shear Modulus GV
47 GPa
Bulk Modulus KV
136 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
103 GPa
Shear Modulus GVRH
43 GPa
Bulk Modulus KVRH
120 GPa
Elastic Anisotropy
1.42
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
75
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Fe_pv O
Final Energy/Atom
-6.6494 eV
Corrected Energy
-33.4682 eV
-33.4682 eV = -26.5977 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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User remarks:
  • manual run

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)