material

CO2

ID:

mp-644607

DOI:

10.17188/1280467

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

Tags: Carbon dioxide - II, HP, HT

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
-1.760 eV

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

Energy Above Hull / Atom
0.028 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
1.63 g/cm3

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

Decomposes To
CO2
Band Gap
6.373 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 ↑ ↓

  • 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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: C O
Final Energy/Atom
-7.6576 eV
Corrected Energy
-48.7546 eV
-48.7546 eV = -45.9455 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 110776
  • 110775

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)