material

FeO2

ID:

mvc-10966

DOI:

10.17188/1318076


Material Details

Final Magnetic Moment
-0.005 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
0.573 eV

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

Energy Above Hull / Atom
2.145 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
O2 + Fe2O3
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
We have not yet calculated a detailed bandstructure for this material
  • 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)
25 -4 25 0 0 -0
-4 25 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 14
Compliance Tensor Sij (10-12Pa-1)
18.8 -16 18.6 0 0 0
-16 18.8 18.6 0 0 0
18.6 18.6 -15.7 0 0 0
0 0 0 -142.5 0 0
0 0 0 0 -142.5 0
0 0 0 0 0 69.6
Shear Modulus GV
0 GPa
Bulk Modulus KV
16 GPa
Shear Modulus GR
-23 GPa
Bulk Modulus KR
16 GPa
Shear Modulus GVRH
-12 GPa
Bulk Modulus KVRH
16 GPa
Elastic Anisotropy
-5.01
Poisson's Ratio
1.00

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
20
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Fe_pv O
Final Energy/Atom
-4.1582 eV
Corrected Energy
-33.2246 eV
-33.2246 eV = -24.9495 eV (uncorrected energy) - 5.4660 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ion_substituition

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)