CO3
Traditional Materials TRAMP-ID: mp-995196 · Space group: P4/mmm (#123)
Basic Information
Formula
CO3
MP-ID
mp-995196
Elements
2
Sites
4
Density
3.0199
g/cm³
Volume
33.00
ų
Cell a
3.5420
Å
Cell b
3.5420
Å
Cell c
2.6301
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 12)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.14 | 3.5420 | 9.3 | (1,0,0) |
| 34.09 | 2.6301 | 96.5 | (0,0,1) |
| 35.85 | 2.5046 | 3.9 | (1,1,0) |
| 42.83 | 2.1116 | 82.2 | (1,0,1) |
| 50.31 | 1.8138 | 44.0 | (1,1,1) |
| 51.61 | 1.7710 | 100.0 | (2,0,0) |
| 58.25 | 1.5840 | 1.4 | (2,1,0) |
| 63.31 | 1.4690 | 37.9 | (2,0,1) |
| 69.24 | 1.3569 | 24.5 | (2,1,1) |
| 71.78 | 1.3150 | 13.3 | (0,0,2) |
| 75.99 | 1.2523 | 21.5 | (2,2,0) |
| 85.97 | 1.1307 | 11.5 | (2,2,1) |
Energy Properties
Formation Energy/atom
1.74731
eV/atom
Energy/atom
-4.27140
eV/atom
Energy above Hull
3.0739
eV/atom
Uncorrected Energy
-3.7562
eV/atom
Volume/atom
8.25
ų
c/a Ratio
0.7425
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0395
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001200
μB/ų
Elastic Properties
KVRH
148.104
GPa
GVRH
-25.276
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-5.859
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-7.538
Lame λ
164.955
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.250
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.521
Family
Binary Alloy
Matrix Element
O · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-995196
Reference Citation
The crystal structure and related material properties of CO3 were obtained from the Materials Project database (MP-ID: mp-995196, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_CO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54202600
_cell_length_b 3.54202600
_cell_length_c 2.63008100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CO3
_chemical_formula_sum 'C1 O3'
_cell_volume 32.99685995
_cell_formula_units_Z 1
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 0.00000000 0.00000000 0.50000000 1.0
O O1 1 0.50000000 0.50000000 0.00000000 1.0
O O2 1 0.50000000 0.00000000 0.00000000 1.0
O O3 1 0.00000000 0.50000000 0.00000000 1.0
