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CdO2

Traditional Materials TRA

MP-ID: mp-1096876 · Space group: Cm (#8)

Basic Information

Formula
CdO2
MP-ID
mp-1096876
Elements
2
Sites
6
Density
5.4662
g/cm³
Volume
87.74
ų
Cell a
6.5421
Å
Cell b
6.5421
Å
Cell c
3.6524
Å
α Angle
73.88
°
β Angle
73.88
°
γ Angle
130.97
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
14.88 5.9523 24.8 (1,-1,0)
23.27 3.8221 100.0 (1,0,0)
25.51 3.4917 67.4 (1,0,1)
30.03 2.9762 20.1 (2,-2,0)
31.62 2.8295 82.4 (2,-1,0)
32.99 2.7149 39.5 (0,0,1)
33.17 2.7012 24.7 (1,1,1)
33.34 2.6873 95.2 (2,-1,1)
36.37 2.4701 2.0 (1,-1,1)
36.53 2.4598 5.5 (2,0,1)
44.92 2.0179 26.1 (1,1,0)
45.21 2.0057 37.6 (2,-2,1)
45.34 2.0002 50.1 (3,-1,1)
45.73 1.9841 10.8 (3,-3,0)
47.58 1.9111 6.4 (2,0,0)
49.94 1.8262 18.0 (1,1,2)
52.25 1.7508 8.6 (1,0,-1)
52.41 1.7458 5.1 (2,0,2)
52.49 1.7435 8.3 (2,1,1)
54.98 1.6702 12.6 (3,-1,0)
55.68 1.6508 8.6 (1,0,2)
55.91 1.6447 7.7 (2,1,2)
56.97 1.6165 20.0 (2,-1,-1)
57.19 1.6107 19.6 (3,0,1)
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Energy Properties

Formation Energy/atom
-0.49149
eV/atom
Energy/atom
-4.11014
eV/atom
Energy above Hull
0.4059
eV/atom
Uncorrected Energy
-3.6521
eV/atom
Volume/atom
14.62
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.9988
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.045580
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.423
Family
Binary Alloy
Matrix Element
O · 0.667

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1096876
Reference Citation

The crystal structure and related material properties of CdO2 were obtained from the Materials Project database (MP-ID: mp-1096876, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_CdO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54213351
_cell_length_b   6.54213351
_cell_length_c   3.65235641
_cell_angle_alpha   73.88469201
_cell_angle_beta   73.88469201
_cell_angle_gamma   130.96743919
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdO2
_chemical_formula_sum   'Cd2 O4'
_cell_volume   87.73809662
_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
  Cd  Cd0  1  0.11661300  0.82319900  0.06101000  1.0
  Cd  Cd1  1  0.82319900  0.11661300  0.06101000  1.0
  O  O2  1  0.04659800  0.04659800  0.36970600  1.0
  O  O3  1  0.66832600  0.66832600  0.17525700  1.0
  O  O4  1  0.22257600  0.69969000  0.57650900  1.0
  O  O5  1  0.69969000  0.22257600  0.57650900  1.0
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