material

CO2

ID:

mp-20066

DOI:

10.17188/1195224


Tags: Carbon dioxide

Material Details

Final Magnetic Moment
-0.013 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-1.789 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
1.50 g/cm3

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

Decomposes To
Stable
Band Gap
6.633 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
Pa3 [205]
Hall
-P 2ac 2ab 3
Point Group
m3
Crystal System
cubic

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]
Si (mp-149) <1 0 0> <1 0 0> 0.000 269.4
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.000 269.4
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.000 134.7
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.000 175.0
SiC (mp-8062) <1 1 1> <1 1 1> 0.000 233.3
SiC (mp-7631) <0 0 1> <1 1 1> 0.001 58.3
SiC (mp-11714) <0 0 1> <1 1 1> 0.001 58.3
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.002 168.4
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.002 95.2
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.002 168.4
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.002 67.3
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.002 95.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.002 303.0
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.002 269.4
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.002 269.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.003 33.7
LiF (mp-1138) <1 1 0> <1 1 0> 0.003 47.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.003 303.0
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.003 303.0
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.003 95.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.003 269.4
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.004 168.4
Mg (mp-153) <1 1 1> <1 0 0> 0.004 269.4
C (mp-66) <1 1 0> <1 1 0> 0.004 142.9
WS2 (mp-224) <1 1 0> <1 1 1> 0.004 233.3
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.004 142.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.005 269.4
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.005 235.7
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.005 95.2
C (mp-66) <1 0 0> <1 0 0> 0.005 168.4
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.005 303.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.005 285.7
Ge (mp-32) <1 0 0> <1 0 0> 0.005 33.7
GaN (mp-804) <1 0 0> <1 1 0> 0.005 333.3
Ge (mp-32) <1 1 1> <1 1 1> 0.005 58.3
Ge (mp-32) <1 1 0> <1 1 0> 0.005 47.6
AlN (mp-661) <0 0 1> <1 1 0> 0.006 238.1
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.006 175.0
BN (mp-984) <0 0 1> <1 1 0> 0.006 190.5
GaSe (mp-1943) <0 0 1> <1 1 0> 0.006 190.5
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.006 303.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.007 134.7
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.007 142.9
Mg (mp-153) <1 0 0> <1 1 0> 0.007 285.7
BN (mp-984) <1 1 1> <1 1 0> 0.007 238.1
WS2 (mp-224) <1 1 1> <1 1 1> 0.008 233.3
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.008 142.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.008 269.4
TiO2 (mp-390) <1 0 0> <1 0 0> 0.009 336.7
GaAs (mp-2534) <1 0 0> <1 0 0> 0.009 33.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
8 3 3 0 0 0
3 8 3 0 0 0
3 3 8 0 0 0
0 0 0 3 0 0
0 0 0 0 3 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
154.9 -43.1 -43.1 0 0 0
-43.1 154.9 -43.1 0 0 0
-43.1 -43.1 154.9 0 0 0
0 0 0 364.5 0 0
0 0 0 0 364.5 0
0 0 0 0 0 364.5
Shear Modulus GV
3 GPa
Bulk Modulus KV
5 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
5 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
5 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.27

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
1.87 -0.00 0.00
0.00 1.86 -0.00
-0.00 0.00 1.86
Dielectric Tensor εij (total)
2.08 -0.00 0.00
0.00 2.08 -0.00
0.00 0.00 2.08
Polycrystalline dielectric constant εpoly
(electronic contribution)
1.87
Polycrystalline dielectric constant εpoly
(total)
2.08
Refractive Index n
1.37
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
11
U Values
--
Pseudopotentials
VASP PAW: C O
Final Energy/Atom
-7.6859 eV
Corrected Energy
-97.8486 eV
-97.8486 eV = -92.2303 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 31077
  • 16428
  • 31090
  • 31085
  • 59378
  • 22398

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)