material

CO2

ID:

mp-20066

DOI:

10.17188/1195224


Tags: High pressure experimental phase Carbon dioxide

Material Details

Final Magnetic Moment
0.000 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-1.784 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 ↑ ↓

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%)

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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CSO (mp-634755) 0.5179 0.194 3
CSO (mp-28240) 0.5451 0.107 3
CsCSN (mp-614311) 0.7477 0.000 4
N2O (mp-7139) 0.0084 1.476 2
CO2 (mp-11725) 0.3267 0.006 2
CSe2 (mp-1071625) 0.3087 0.672 2
CS2 (mp-2232) 0.2563 0.223 2
CO2 (mp-1077906) 0.2118 0.051 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
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: C O
Final Energy/Atom
-7.6806 eV
Corrected Energy
-97.7855 eV
-97.7855 eV = -92.1672 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 59378
  • 31085
  • 22398
  • 31090
  • 31077
  • 16428
Submitted by
User remarks:
  • High pressure experimental phase
  • Carbon dioxide

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)