material

CO2

ID:

mp-11725

DOI:

10.17188/1188309


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
-1.777 eV

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

Energy Above Hull / Atom
0.012 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
1.39 g/cm3

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

Decomposes To
CO2
Band Gap
6.432 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]
Ag (mp-124) <1 1 1> <1 0 0> 0.000 149.6
NaCl (mp-22862) <1 0 0> <0 0 1> 0.000 129.2
Cu (mp-30) <1 1 1> <0 0 1> 0.001 180.8
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.001 180.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.001 129.2
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.001 129.2
Au (mp-81) <1 1 1> <1 0 0> 0.001 149.6
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.001 158.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.002 129.2
WS2 (mp-224) <1 0 1> <0 0 1> 0.002 232.5
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.002 56.1
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.002 318.0
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.002 185.2
TiO2 (mp-390) <0 0 1> <0 0 1> 0.002 129.2
BN (mp-984) <1 0 0> <0 0 1> 0.002 77.5
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.002 168.4
Au (mp-81) <1 1 0> <1 1 1> 0.002 73.9
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.003 205.8
Si (mp-149) <1 1 0> <1 0 0> 0.003 168.4
Al (mp-134) <1 0 0> <0 0 1> 0.003 129.2
C (mp-66) <1 0 0> <0 0 1> 0.003 25.8
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.003 206.6
Te2W (mp-22693) <1 1 0> <1 0 0> 0.003 112.2
BaF2 (mp-1029) <1 0 0> <1 0 1> 0.003 159.5
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.003 336.7
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.003 280.6
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.003 51.7
NaCl (mp-22862) <1 1 0> <1 0 1> 0.003 318.9
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.003 280.6
ZnO (mp-2133) <1 0 0> <1 0 1> 0.004 191.4
BaF2 (mp-1029) <1 1 0> <1 1 1> 0.004 110.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.004 180.8
Ag (mp-124) <1 1 0> <1 1 1> 0.004 73.9
Cu (mp-30) <1 0 0> <0 0 1> 0.004 25.8
Ag (mp-124) <1 0 0> <1 0 0> 0.004 224.5
MgO (mp-1265) <1 0 0> <0 0 1> 0.004 232.5
SiC (mp-11714) <1 0 0> <0 0 1> 0.005 155.0
Cu (mp-30) <1 1 0> <1 0 0> 0.005 18.7
GaTe (mp-542812) <1 0 1> <1 1 1> 0.005 295.8
LaF3 (mp-905) <1 0 1> <1 1 0> 0.005 211.6
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.005 318.0
GaTe (mp-542812) <1 0 0> <1 0 0> 0.005 224.5
MoS2 (mp-1434) <1 1 0> <1 1 0> 0.005 238.1
CdS (mp-672) <1 1 1> <1 1 0> 0.006 52.9
Au (mp-81) <1 0 0> <1 0 0> 0.006 224.5
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.006 56.1
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.006 185.2
PbSe (mp-2201) <1 1 0> <1 1 1> 0.006 110.9
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.006 149.6
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.006 129.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
6 5 5 0 0 0
5 6 4 0 0 0
5 4 6 0 0 0
0 0 0 4 0 0
0 0 0 0 4 0
0 0 0 0 0 4
Compliance Tensor Sij (10-12Pa-1)
631.7 -288.4 -288.4 0 0 0
-288.4 448.2 -86.6 0 0 0
-288.4 -86.6 448.2 0 0 0
0 0 0 241.5 0 0
0 0 0 0 277.3 0
0 0 0 0 0 277.3
Shear Modulus GV
3 GPa
Bulk Modulus KV
5 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
5 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
5 GPa
Elastic Anisotropy
4.54
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: C O
Final Energy/Atom
-7.6742 eV
Corrected Energy
-48.8544 eV
-48.8544 eV = -46.0453 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • MP user submission

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)