Navigation

HEAS Data Platform · Materials Science Database

Ca2Cd(BrO)2

Alexandria ALEX

Alex-ID: agm015778213 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Cd(BrO)2
Alex-ID
agm015778213
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.67
ų
Cell a
6.7276
Å
Cell b
6.7276
Å
Cell c
7.1542
Å
α angle
60.74
°
β angle
119.26
°
γ angle
146.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Cd(BrO)2
Ca
2.00 · 28.6%
Cd
1.00 · 14.3%
Br
2.00 · 28.6%
O
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-2.2296
eV/atom
Corrected total energy
-33.7971
eV
Raw total energy
-32.3925
eV

Electronic Structure

Indirect band gap
2.9632
eV
Direct band gap
3.1411
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_66_spg71

Decomposition

CdBr2 CaO

Computed at

2025-05-07 17:26:35

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: agm015778213).

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 agm015778213
data_agm015778213
_cell_length_a     6.72762
_cell_length_b     6.72762
_cell_length_c     7.15422
_cell_angle_alpha  60.73830
_cell_angle_beta   119.26170
_cell_angle_gamma  146.24720
_cell_volume       154.66901
_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
  Ca1 Ca 0.77303 0.22697 0.21426 1.00000
  Ca2 Ca 0.22697 0.77303 0.78574 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.40559 0.59441 0.61598 1.00000
  Br2 Br 0.59441 0.40559 0.38402 1.00000
  O1 O 0.82456 0.17544 0.95328 1.00000
  O2 O 0.17544 0.82456 0.04672 1.00000
Get direct link