CO

Traditional Materials TRA

MP-ID: mp-995183 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

MP-ID

mp-995183

Elements

Sites

Density

2.1694

g/cm³

Volume

85.76

Å³

Cell a

2.5573

Cell b

4.3475

Cell c

7.7136

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

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 24)

2θ	d (Å)	I	hkl
23.06	3.8568	24.4	(0,0,2)
23.49	3.7874	32.6	(0,1,1)
31.00	2.8851	100.0	(0,1,2)
40.77	2.2131	14.8	(0,1,3)
40.94	2.2042	52.5	(1,1,0)
41.54	2.1738	4.0	(0,2,0)
42.41	2.1314	46.6	(1,0,2)
43.24	2.0923	2.1	(0,2,1)
47.13	1.9284	3.3	(0,0,4)
48.05	1.8937	3.4	(0,2,2)
60.87	1.5219	7.0	(1,2,2)
64.17	1.4514	6.5	(1,1,4)
64.61	1.4426	6.3	(0,2,4)
65.54	1.4243	1.7	(0,3,1)
67.24	1.3924	6.5	(1,2,3)
74.16	1.2787	4.3	(2,0,0)
75.17	1.2639	3.4	(1,1,5)
75.58	1.2581	2.6	(0,2,5)
75.70	1.2565	1.5	(1,2,4)
76.57	1.2443	1.8	(1,3,1)
77.41	1.2328	1.0	(0,1,6)
80.08	1.1984	2.2	(1,3,2)
82.52	1.1690	5.2	(2,1,2)
88.26	1.1072	1.8	(2,1,3)

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Energy Properties

Formation Energy/atom

-0.77711

eV/atom

Energy/atom

-7.86659

eV/atom

Energy above Hull

0.5494

eV/atom

Uncorrected Energy

-7.5231

eV/atom

Volume/atom

10.72

Å³

c/a Ratio

3.0163

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0019

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.500

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.344

Family

Binary Alloy

Matrix Element

C · 0.500

Related Tasks

Related computation task IDs (5)

aaadciad aaadoktn aaadvsja aaaeprwn aaafbkki

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-995183

Reference Citation

The crystal structure and related material properties of CO were obtained from the Materials Project database (MP-ID: mp-995183, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_CO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.55730400
_cell_length_b   4.34752500
_cell_length_c   7.71363300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CO
_chemical_formula_sum   'C4 O4'
_cell_volume   85.75973258
_cell_formula_units_Z   4
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  0.75000000  0.07572500  0.03473400  1.0
  C  C1  1  0.25000000  0.57572500  0.46526600  1.0
  C  C2  1  0.25000000  0.92427500  0.96526600  1.0
  C  C3  1  0.75000000  0.42427500  0.53473400  1.0
  O  O4  1  0.75000000  0.29282100  0.13491100  1.0
  O  O5  1  0.25000000  0.79282100  0.36508900  1.0
  O  O6  1  0.25000000  0.70717900  0.86508900  1.0
  O  O7  1  0.75000000  0.20717900  0.63491100  1.0

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