material

O2

ID:

mp-610917

DOI:

10.17188/1277688

Warnings: [?]
  1. Volume change > 20.0%

Tags: Oxygen - beta

Material Details

Final Magnetic Moment
2.000 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
0.024 eV

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

Energy Above Hull / Atom
0.024 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
1.47 g/cm3

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

Decomposes To
O2
Band Gap
1.276 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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%)

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]
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.000 126.1
InP (mp-20351) <1 1 1> <0 0 1> 0.000 184.3
GaN (mp-804) <0 0 1> <0 0 1> 0.000 116.4
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.000 155.2
Cu (mp-30) <1 1 1> <0 0 1> 0.000 67.9
Si (mp-149) <1 1 1> <0 0 1> 0.000 155.2
CdS (mp-672) <0 0 1> <0 0 1> 0.000 184.3
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.000 262.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.000 184.3
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.000 116.4
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.000 194.8
MgO (mp-1265) <1 1 1> <0 0 1> 0.000 126.1
LiF (mp-1138) <1 0 0> <0 0 1> 0.000 184.3
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.000 242.4
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.000 154.9
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.000 271.5
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.001 261.8
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.001 116.4
TePb (mp-19717) <1 1 1> <0 0 1> 0.001 300.6
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.001 324.7
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.001 87.3
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.001 67.9
LiF (mp-1138) <1 1 1> <0 0 1> 0.001 29.1
C (mp-66) <1 0 0> <0 0 1> 0.001 203.7
CdS (mp-672) <1 0 1> <1 0 0> 0.001 262.5
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.001 154.9
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.001 126.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.001 187.5
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.001 259.8
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.001 213.4
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.001 150.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.001 184.3
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.001 77.6
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.001 184.3
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.001 193.7
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.001 64.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.001 67.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.001 67.9
C (mp-48) <1 1 0> <0 0 1> 0.001 232.8
PbSe (mp-2201) <1 1 1> <0 0 1> 0.002 67.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.002 9.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.002 9.7
MoS2 (mp-1434) <1 0 0> <1 0 1> 0.002 271.1
Te2W (mp-22693) <0 1 0> <0 0 1> 0.002 271.5
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.002 271.5
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.002 262.5
InAs (mp-20305) <1 1 0> <0 0 1> 0.002 271.5
CdSe (mp-2691) <1 1 0> <0 0 1> 0.002 271.5
LaF3 (mp-905) <0 0 1> <0 0 1> 0.002 184.3
C (mp-66) <1 1 0> <0 0 1> 0.002 145.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
3 2 2 0 0 0
2 3 2 -0 -0 0
2 2 4 0 0 0
0 -0 0 0 0 -0
0 -0 0 0 0 0
0 0 0 -0 0 1
Compliance Tensor Sij (10-12Pa-1)
646.8 -301.7 -173.2 -725 0 0
-301.7 646.8 -173.2 725 0 0
-173.2 -173.2 452.4 0 0 0
-725 725 0 3132.8 0 0
0 0 0 0 3132.8 -1450
0 0 0 0 -1450 1896.9
Shear Modulus GV
1 GPa
Bulk Modulus KV
2 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
1 GPa
Bulk Modulus KVRH
2 GPa
Elastic Anisotropy
2.73
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: O
Final Energy/Atom
-4.9118 eV
Corrected Energy
-9.8235 eV
-9.8235 eV = -9.8235 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 173934
  • 43430
  • 15535

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)