material

O2

ID:

mp-1009490

DOI:

10.17188/1325794

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

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
0.005 eV

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

Energy Above Hull / Atom
0.005 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
1.14 g/cm3

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

Decomposes To
O2
Band Gap
1.587 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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]
SiO2 (mp-6930) <1 1 0> <0 1 0> -0.010 236.3
AlN (mp-661) <1 0 1> <0 1 0> -0.009 157.5
TeO2 (mp-2125) <1 0 0> <0 1 0> -0.008 216.6
TeO2 (mp-2125) <0 0 1> <0 1 0> -0.005 98.5
LiF (mp-1138) <1 1 0> <0 1 0> -0.005 216.6
LiGaO2 (mp-5854) <0 0 1> <1 0 -1> -0.005 164.7
Al2O3 (mp-1143) <1 1 0> <0 1 0> -0.002 216.6
CaCO3 (mp-3953) <1 0 0> <1 0 -1> -0.002 258.9
BaTiO3 (mp-5986) <1 1 1> <1 0 -1> -0.002 141.2
BaTiO3 (mp-5986) <1 1 0> <0 1 0> -0.002 118.2
BaTiO3 (mp-5986) <1 0 0> <0 1 0> -0.001 118.2
TbScO3 (mp-31119) <0 0 1> <0 1 0> -0.001 256.0
YAlO3 (mp-3792) <1 1 1> <1 0 -1> -0.001 188.3
KCl (mp-23193) <1 1 0> <1 0 0> -0.001 175.0
GdScO3 (mp-5690) <0 0 1> <0 1 0> -0.001 256.0
LiNbO3 (mp-3731) <1 1 1> <1 0 0> -0.001 131.3
SiC (mp-11714) <1 0 0> <1 0 -1> -0.001 94.1
BN (mp-984) <0 0 1> <1 0 -1> -0.001 164.7
KTaO3 (mp-3614) <1 1 1> <1 0 -1> -0.001 141.2
AlN (mp-661) <1 0 0> <1 0 -1> -0.000 47.1
DyScO3 (mp-31120) <0 0 1> <0 1 0> -0.000 256.0
BaF2 (mp-1029) <1 0 0> <1 0 0> -0.000 196.9
SiC (mp-7631) <1 1 1> <1 0 -1> -0.000 164.7
MgF2 (mp-1249) <0 0 1> <1 0 0> -0.000 21.9
Al (mp-134) <1 1 1> <1 0 -1> -0.000 141.2
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.000 284.4
GaN (mp-804) <1 1 1> <0 1 0> 0.000 275.7
LaAlO3 (mp-2920) <1 0 0> <0 1 0> 0.000 216.6
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.000 290.5
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.000 323.8
SiO2 (mp-6930) <1 0 1> <1 0 -1> 0.000 70.6
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.000 187.2
MoS2 (mp-1434) <1 0 1> <1 1 0> 0.000 206.1
CsI (mp-614603) <1 1 0> <1 0 1> 0.000 262.1
WS2 (mp-224) <0 0 1> <0 1 0> 0.001 177.2
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.001 177.2
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.001 201.1
Ga2O3 (mp-886) <1 0 -1> <0 1 1> 0.001 268.1
LiAlO2 (mp-3427) <1 0 1> <1 0 -1> 0.001 258.9
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.001 39.4
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.001 187.2
Mg (mp-153) <1 0 0> <1 0 1> 0.001 149.8
TiO2 (mp-390) <1 0 1> <1 1 0> 0.001 323.8
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.001 350.1
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.001 262.6
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.001 323.8
C (mp-48) <1 1 1> <1 1 1> 0.001 169.2
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.001 78.8
KP(HO2)2 (mp-23959) <0 1 1> <1 0 -1> 0.001 211.8
InP (mp-20351) <1 0 0> <0 0 1> 0.001 178.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
2 2 1 0 1 0
2 4 3 0 0 0
1 3 2 0 1 0
0 0 0 1 0 1
1 0 1 0 -0 0
0 0 0 1 0 2
Compliance Tensor Sij (10-12Pa-1)
1674.2 -951 -298.7 0 1114.3 0
-951 1111.9 -183.1 0 -1273.9 0
-298.7 -183.1 415.1 0 711.9 0
0 0 0 1825.4 0 -800.1
1114.3 -1273.9 711.9 0 638 0
0 0 0 -800.1 0 927.7
Shear Modulus GV
1 GPa
Bulk Modulus KV
2 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
1 GPa
Bulk Modulus KVRH
3 GPa
Elastic Anisotropy
-0.05
Poisson's Ratio
0.41

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
140
U Values
--
Pseudopotentials
VASP PAW: O
Final Energy/Atom
-4.9301 eV
Corrected Energy
-9.8602 eV
-9.8602 eV = -9.8602 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • new ICSD batch
  • MP user submission

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)