material

CO2
ID:

mp-556034
DOI:

10.17188/1269128

Tags: High pressure experimental phase Carbon dioxide - IV

Material Details

Final Magnetic Moment
0.001 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-1.765 eV

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

Energy Above Hull / Atom
0.015 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
1.52 g/cm3

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

Decomposes To
CO2
Band Gap
6.688 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
Pbcn [60]
Hall
-P 2n 2ab
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 98407 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
Al (mp-134) <1 0 0> <1 0 0> 0.000 195.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.000 195.7
GaTe (mp-542812) <1 0 0> <1 0 0> 0.000 313.2
C (mp-48) <1 0 1> <0 0 1> 0.001 79.8
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 0.001 142.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 1 0> 0.001 105.8
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.001 195.7
GaAs (mp-2534) <1 0 0> <1 1 0> 0.001 264.4
Ge (mp-32) <1 0 0> <1 1 0> 0.001 264.4
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.002 264.4
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.002 142.0
GaTe (mp-542812) <0 1 0> <1 0 1> 0.002 189.3
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.003 53.2
AlN (mp-661) <0 0 1> <1 0 0> 0.003 117.4
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.003 118.4
GdScO3 (mp-5690) <1 0 1> <0 1 0> 0.003 284.4
MgAl2O4 (mp-3536) <1 0 0> <1 1 0> 0.003 264.4
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.003 212.8
Ni (mp-23) <1 1 1> <1 0 0> 0.003 234.9
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.003 79.8
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.003 212.8
SiC (mp-8062) <1 1 1> <1 0 0> 0.003 234.9
Al (mp-134) <1 1 1> <0 1 0> 0.004 142.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.004 117.4
SiC (mp-11714) <1 1 0> <1 0 0> 0.004 274.0
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.004 236.7
MgO (mp-1265) <1 1 0> <1 1 1> 0.004 177.6
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.004 264.4
SiC (mp-7631) <0 0 1> <1 0 0> 0.004 117.4
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.004 212.8
SiC (mp-11714) <0 0 1> <1 0 0> 0.004 117.4
KTaO3 (mp-3614) <1 1 1> <0 1 0> 0.005 142.2
C (mp-48) <0 0 1> <0 1 0> 0.005 106.6
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.005 94.7
ZnO (mp-2133) <0 0 1> <0 1 0> 0.005 142.2
Cu (mp-30) <1 0 0> <1 1 0> 0.005 52.9
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.005 94.7
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.005 212.8
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.006 133.0
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.006 177.7
Te2W (mp-22693) <0 0 1> <0 1 0> 0.006 284.4
YVO4 (mp-19133) <0 0 1> <1 1 0> 0.006 52.9
LaF3 (mp-905) <1 0 0> <1 1 0> 0.006 52.9
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.006 53.2
SiC (mp-11714) <1 0 0> <0 1 0> 0.006 248.8
AlN (mp-661) <1 0 1> <1 1 1> 0.006 177.6
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.006 248.8
TiO2 (mp-390) <1 1 0> <0 0 1> 0.007 53.2
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.007 106.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.007 195.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
8 3 3 0 0 0
3 5 2 0 0 0
3 2 6 0 0 0
0 0 0 2 0 0
0 0 0 0 4 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
158.9 -56.3 -46.1 0 0 0
-56.3 254.4 -71.9 0 0 0
-46.1 -71.9 203.6 0 0 0
0 0 0 559.8 0 0
0 0 0 0 247.3 0
0 0 0 0 0 545.8
Shear Modulus GV
2 GPa
Bulk Modulus KV
4 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
0.63
Poisson's Ratio
0.26

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
1.92 0.00 0.00
0.00 1.64 0.00
0.00 0.00 2.08
Dielectric Tensor εij (total)
2.19 0.00 0.00
0.00 1.77 0.00
0.00 0.00 2.28
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
1.88
Polycrystalline dielectric constant εpoly
(total)
2.08
Refractive Index n
1.37
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SbN6Cl (mp-628690) 0.7219 0.111 3
CsHC2 (mp-31476) 0.6426 0.429 3
CSO (mp-634755) 0.4781 0.106 3
CSO (mp-28240) 0.5667 0.105 3
Cs2CN2 (mp-1029699) 0.7183 0.000 3
CsCSN (mp-614311) 0.7290 0.000 4
SnC2(SN)2 (mp-620404) 0.7411 0.197 4
AuCClO (mp-561703) 0.5907 0.146 4
TlAg(CN)2 (mp-621981) 0.7484 0.253 4
TlAu(CN)2 (mp-569173) 0.7227 0.156 4
CN (mp-27461) 0.3497 0.499 2
CO2 (mp-11725) 0.2186 0.007 2
CO2 (mp-644607) 0.2382 0.011 2
CS2 (mp-2232) 0.3410 0.225 2
CeSe2 (mp-1080275) 0.3389 1.604 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
-7.6711 eV
Corrected Energy
-97.6716 eV
-97.6716 eV = -92.0533 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
  • 236929
  • 98407
Submitted by
User remarks:
  • High pressure experimental phase
  • Carbon dioxide - IV

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)