Navigation

HEAS Data Platform · Materials Science Database

Cd2CoBO5

Alexandria ALEX

Alex-ID: agm005150182 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Cd2CoBO5
Alex-ID
agm005150182
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
191.58
ų
Cell a
2.8839
Å
Cell b
6.8112
Å
Cell c
9.9796
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2CoBO5
Cd
4.00 · 22.2%
Co
2.00 · 11.1%
B
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1582
eV/atom
Formation energy
-1.6453
eV/atom
Corrected total energy
-110.4942
eV
Raw total energy
-99.7232
eV

Electronic Structure

Indirect band gap
1.1955
eV
Direct band gap
1.1955
eV
DOS at Fermi level
-0.0044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_218_spg36

Decomposition

Cd(CoO2)2 Cd3(BO3)2

Computed at

2023-01-21 02:39:46.077439

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005150182).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005150182
data_agm005150182
_cell_length_a     2.88387
_cell_length_b     6.81115
_cell_length_c     9.97958
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.22210
_cell_volume       191.58042
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cd1 Cd 0.86180 0.72360 0.82203 1.00000
  Cd2 Cd 0.10227 0.20454 0.65878 1.00000
  Cd3 Cd 0.13820 0.27640 0.32203 1.00000
  Cd4 Cd 0.89773 0.79546 0.15878 1.00000
  Co1 Co 0.80109 0.60218 0.53415 1.00000
  Co2 Co 0.19891 0.39782 0.03415 1.00000
  B1 B 0.56547 0.13094 0.92384 1.00000
  B2 B 0.43453 0.86906 0.42384 1.00000
  O1 O 0.33799 0.67598 0.00058 1.00000
  O2 O 0.67414 0.34829 0.91003 1.00000
  O3 O 0.51003 0.02007 0.80329 1.00000
  O4 O 0.28506 0.57012 0.66333 1.00000
  O5 O 0.95080 0.90160 0.50792 1.00000
  O6 O 0.66201 0.32402 0.50058 1.00000
  O7 O 0.32586 0.65171 0.41003 1.00000
  O8 O 0.48997 0.97993 0.30329 1.00000
  O9 O 0.71494 0.42988 0.16333 1.00000
  O10 O 0.04920 0.09840 0.00792 1.00000
Get direct link