CO2

Elasticity Data ELA

MP-ID: mp-644607 · Space group: P4_2/mnm (#136)

Materials Project API

Basic Information

Formula

CO2

MP-ID

mp-644607

Elements

Sites

Density

1.7448

g/cm³

Volume

83.77

Å³

Cell a

4.2272

Cell b

4.2272

Cell c

4.6878

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2/mnm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 18)

2θ	d (Å)	I	hkl
28.43	3.1393	100.0	(1,0,1)
29.89	2.9891	18.8	(1,1,0)
35.62	2.5203	86.7	(1,1,1)
38.40	2.3439	36.9	(0,0,2)
42.78	2.1136	6.2	(2,0,0)
48.13	1.8905	13.3	(2,1,0)
49.41	1.8444	5.9	(1,1,2)
58.83	1.5697	3.6	(2,0,2)
62.10	1.4946	5.4	(2,2,0)
63.19	1.4715	8.9	(2,1,2)
63.47	1.4657	5.1	(1,0,3)
65.56	1.4239	1.7	(2,2,1)
67.66	1.3848	7.4	(1,1,3)
69.68	1.3494	2.5	(3,0,1)
73.70	1.2855	3.1	(3,1,1)
75.43	1.2602	5.2	(2,2,2)
82.27	1.1719	2.0	(0,0,4)
85.34	1.1374	8.1	(3,2,1)

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Energy Properties

Formation Energy/atom

-1.76332

eV/atom

Energy/atom

-8.13896

eV/atom

Energy above Hull

0.0054

eV/atom

Uncorrected Energy

-8.5905

eV/atom

Volume/atom

13.96

Å³

c/a Ratio

1.1090

Electronic Properties

Metallic

Non-metal

Band Gap

6.319

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

4.674

GPa

G_VRH

2.184

GPa

Young's Modulus E

5.669

GPa

Poisson Ratio ν

0.298

Pugh Ratio K/G

2.140

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

2.176

Lame λ

3.218

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.1760

Homogeneous Poisson ν

0.2980

Debye Temperature

238.1

Sound Velocity

1,249.3

m/s

Homogeneity

0.2980

Related Tasks

Related computation task IDs (6)

aaacizsf aaacmxrp aaadsvio aaaelcoz aaaenbdo aaafjiqt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-644607

Reference Citation

The crystal structure and related material properties of CO2 were obtained from the Materials Project database (MP-ID: mp-644607, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_CO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22721279
_cell_length_b   4.22721279
_cell_length_c   4.68777159
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CO2
_chemical_formula_sum   'C2 O4'
_cell_volume   83.76732800
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  C  C0  1  0.50000000  0.50000000  0.50000000  1.0
  C  C1  1  -0.00000000  0.00000000  -0.00000000  1.0
  O  O2  1  0.30482686  0.69517314  0.50000000  1.0
  O  O3  1  0.69517314  0.30482686  0.50000000  1.0
  O  O4  1  0.19517314  0.19517314  0.00000000  1.0
  O  O5  1  0.80482686  0.80482686  0.00000000  1.0

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