material

CO2

ID:

mp-644607

DOI:

10.17188/1280467

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: High pressure experimental phase Carbon dioxide - II, HP, HT 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
-1.771 eV

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

Energy Above Hull / Atom
0.013 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
1.56 g/cm3

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

Decomposes To
CO2
Band Gap
6.310 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
P42/mnm [136]
Hall
-P 4n 2n
Point Group
4/mmm
Crystal System
tetragonal

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]
NaCl (mp-22862) <1 0 0> <0 0 1> 0.000 161.7
PbS (mp-21276) <1 0 0> <0 0 1> 0.000 35.9
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.000 125.8
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.000 71.9
GaTe (mp-542812) <1 0 0> <0 0 1> 0.001 89.8
ZnO (mp-2133) <1 0 0> <1 0 1> 0.001 138.9
GaTe (mp-542812) <1 0 1> <0 0 1> 0.001 197.6
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.001 143.7
Ga2O3 (mp-886) <1 1 -1> <0 0 1> 0.001 161.7
Ni (mp-23) <1 0 0> <1 0 0> 0.001 148.3
TiO2 (mp-390) <0 0 1> <0 0 1> 0.001 71.9
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.001 209.8
BN (mp-984) <1 0 1> <1 0 1> 0.002 222.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.002 18.0
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.002 287.4
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.002 233.1
AlN (mp-661) <0 0 1> <0 0 1> 0.002 179.6
TePb (mp-19717) <1 1 0> <1 1 1> 0.003 244.6
InAs (mp-20305) <1 1 0> <1 1 0> 0.003 269.7
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.003 269.7
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.003 275.5
Ni (mp-23) <1 1 1> <0 0 1> 0.003 107.8
InP (mp-20351) <1 1 0> <1 1 0> 0.003 149.8
C (mp-66) <1 1 0> <1 1 0> 0.003 89.9
C (mp-48) <0 0 1> <1 0 0> 0.003 21.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.003 269.7
InP (mp-20351) <1 0 0> <0 0 1> 0.003 35.9
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.004 71.9
AlN (mp-661) <1 0 0> <1 0 0> 0.004 63.6
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.004 190.7
SiC (mp-8062) <1 1 1> <0 0 1> 0.004 269.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.004 107.8
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.004 174.7
CdS (mp-672) <1 0 1> <1 0 1> 0.005 194.5
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.005 179.8
Al2O3 (mp-1143) <1 0 0> <1 1 1> 0.005 314.5
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.005 89.9
ZnO (mp-2133) <1 0 1> <1 1 1> 0.005 139.8
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.005 174.7
BN (mp-984) <0 0 1> <0 0 1> 0.005 53.9
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.006 209.6
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.006 138.9
CdSe (mp-2691) <1 1 0> <1 1 0> 0.006 269.7
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.006 275.5
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.006 305.6
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.006 211.9
C (mp-48) <1 0 0> <1 0 0> 0.006 190.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.007 143.7
Al2O3 (mp-1143) <1 1 1> <1 0 1> 0.007 111.1
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.007 215.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
5 4 4 0 0 0
4 5 4 0 0 0
4 4 7 0 0 0
0 0 0 3 0 0
0 0 0 0 3 0
0 0 0 0 0 4
Compliance Tensor Sij (10-12Pa-1)
3220.8 -3022.8 -108.9 0 0 0
-3022.8 3220.8 -108.9 0 0 0
-108.9 -108.9 269 0 0 0
0 0 0 309.7 0 0
0 0 0 0 309.7 0
0 0 0 0 0 271.7
Shear Modulus GV
2 GPa
Bulk Modulus KV
4 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
1 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
27.61
Poisson's Ratio
0.36

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SbN6Cl (mp-628690) 0.7333 0.117 3
CsHC2 (mp-31476) 0.5541 0.424 3
CSO (mp-634755) 0.4634 0.194 3
CSO (mp-28240) 0.5344 0.107 3
Cs2CN2 (mp-1029699) 0.6949 0.000 3
CsCSN (mp-614311) 0.6981 0.000 4
SnC2(SN)2 (mp-620404) 0.7036 0.200 4
AuCClO (mp-561703) 0.5882 0.147 4
TlAu(CN)2 (mp-569173) 0.7178 0.159 4
CN (mp-27461) 0.3139 0.505 2
N2O (mp-7139) 0.3991 1.476 2
CO2 (mp-556034) 0.2382 0.024 2
CO2 (mp-11725) 0.2212 0.006 2
CS2 (mp-2232) 0.3116 0.223 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
-7.6681 eV
Corrected Energy
-48.8177 eV
-48.8177 eV = -46.0085 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 188891
  • 110776
  • 110775
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)