material

FeO2

ID:

mvc-10966

DOI:

10.17188/1318076


Material Details

Final Magnetic Moment
2.426 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
0.391 eV

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

Energy Above Hull / Atom
1.980 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
3.54 g/cm3

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

Decomposes To
Fe2O3 + O2
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
LiTaO3 (mp-3666) <1 0 1> <0 0 1> -0.086 296.6
ZnSe (mp-1190) <1 1 0> <0 0 1> -0.074 144.7
NdGaO3 (mp-3196) <0 1 0> <0 0 1> -0.072 325.5
TiO2 (mp-2657) <0 0 1> <0 0 1> -0.072 253.2
GaAs (mp-2534) <1 1 0> <0 0 1> -0.069 144.7
SiC (mp-11714) <1 1 1> <0 0 1> -0.063 340.0
Ga2O3 (mp-886) <1 0 1> <0 0 1> -0.060 267.6
Ge (mp-32) <1 1 0> <0 0 1> -0.059 144.7
Ga2O3 (mp-886) <0 1 0> <1 1 0> -0.057 285.0
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> -0.056 285.0
TePb (mp-19717) <1 0 0> <0 0 1> -0.054 253.2
AlN (mp-661) <1 0 0> <0 0 1> -0.053 137.4
TePb (mp-19717) <1 1 0> <0 0 1> -0.045 253.2
Mg (mp-153) <1 1 0> <0 0 1> -0.040 238.7
LiAlO2 (mp-3427) <1 1 0> <1 0 0> -0.035 230.4
GaN (mp-804) <1 0 1> <0 0 1> -0.033 195.3
Fe2O3 (mp-24972) <1 0 1> <0 0 1> -0.031 224.2
CeO2 (mp-20194) <1 0 0> <0 0 1> -0.031 151.9
Si (mp-149) <1 0 0> <0 0 1> -0.029 151.9
TeO2 (mp-2125) <1 0 0> <1 1 0> -0.028 285.0
CdTe (mp-406) <1 1 0> <0 0 1> -0.028 253.2
InSb (mp-20012) <1 1 0> <0 0 1> -0.025 253.2
YAlO3 (mp-3792) <1 1 1> <0 0 1> -0.025 311.0
Cu (mp-30) <1 1 0> <0 0 1> -0.024 130.2
BN (mp-984) <1 1 1> <0 0 1> -0.024 231.5
NaCl (mp-22862) <1 0 0> <0 0 1> -0.022 231.5
SiC (mp-11714) <1 0 1> <0 0 1> -0.021 231.5
YAlO3 (mp-3792) <0 1 1> <0 0 1> -0.021 94.0
DyScO3 (mp-31120) <1 0 0> <1 0 1> -0.021 134.8
TbScO3 (mp-31119) <0 0 1> <0 0 1> -0.020 217.0
TbScO3 (mp-31119) <1 0 0> <1 0 1> -0.019 134.8
MgF2 (mp-1249) <1 1 1> <0 0 1> -0.018 274.9
LiGaO2 (mp-5854) <0 1 1> <0 0 1> -0.017 43.4
CdWO4 (mp-19387) <0 0 1> <0 0 1> -0.017 217.0
MgO (mp-1265) <1 1 0> <0 0 1> -0.016 180.8
YVO4 (mp-19133) <0 0 1> <0 0 1> -0.016 260.4
MoSe2 (mp-1634) <1 1 1> <1 0 0> -0.016 263.3
Cu (mp-30) <1 0 0> <0 0 1> -0.015 65.1
ZrO2 (mp-2858) <1 1 0> <1 0 0> -0.015 197.5
DyScO3 (mp-31120) <0 0 1> <0 0 1> -0.015 217.0
YAlO3 (mp-3792) <1 1 0> <0 0 1> -0.012 282.1
BaTiO3 (mp-5986) <1 0 0> <0 0 1> -0.012 188.1
SiC (mp-8062) <1 0 0> <0 0 1> -0.011 151.9
Ga2O3 (mp-886) <1 1 0> <0 0 1> -0.011 282.1
C (mp-48) <1 0 1> <0 0 1> -0.010 79.6
CdWO4 (mp-19387) <0 1 1> <0 0 1> -0.009 253.2
NaCl (mp-22862) <1 1 0> <0 0 1> -0.008 231.5
NdGaO3 (mp-3196) <0 0 1> <0 0 1> -0.007 123.0
GaN (mp-804) <1 0 0> <0 0 1> -0.006 238.7
LaAlO3 (mp-2920) <1 0 1> <0 0 1> -0.006 224.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
32 -11 25 0 0 0
-11 32 25 0 0 0
25 25 -4 0 0 0
0 0 0 -7 0 0
0 0 0 0 -7 0
0 0 0 0 0 22
Compliance Tensor Sij (10-12Pa-1)
13.0 -10.0 18.7 -0.0 0.0 0.0
-10.0 13.0 18.7 0.0 -0.0 0.0
18.7 18.7 -15.6 0.0 0.0 0.0
0.0 -0.0 0.0 -134.7 -0.0 -0.0
-0.0 0.0 -0.0 -0.0 -134.7 0.0
0.0 0.0 0.0 -0.0 -0.0 46.0
Shear Modulus GV
3 GPa
Bulk Modulus KV
15 GPa
Shear Modulus GR
-20 GPa
Bulk Modulus KR
15 GPa
Shear Modulus GVRH
-9 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
-5.69
Poisson's Ratio
0.85

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CSO (mp-634755) 0.5910 0.106 3
U(HO2)2 (mp-626864) 0.7215 0.074 3
CSO (mp-28240) 0.6463 0.105 3
KCSN (mp-6511) 0.6556 0.004 4
CsCSN (mp-614311) 0.6223 0.000 4
PbC2(SN)2 (mp-20605) 0.7449 0.139 4
KCSN (mp-601401) 0.7394 0.043 4
BaC2(SN)2 (mp-10928) 0.7427 0.016 4
TiO2 (mvc-13391) 0.5054 2.758 2
CrO2 (mvc-3500) 0.3509 2.278 2
VO2 (mvc-11154) 0.4790 2.320 2
AgN3 (mp-571297) 0.5442 0.357 2
CoO2 (mvc-10954) 0.2687 1.280 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

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
-4.3520 eV
Corrected Energy
-33.3721 eV
Uncorrected energy = -26.1121 eV Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV Composition-based energy adjustment (-2.256 eV/atom x 2.0 atoms) = -4.5120 eV Corrected energy = -33.3721 eV

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)