Navigation

HEAS Data Platform · Materials Science Database

CaCdBr2O

Alexandria ALEX

Alex-ID: agm005014632 · Space group: Cmcm (#63)

Basic Information

Formula
CaCdBr2O
Alex-ID
agm005014632
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
255.57
ų
Cell a
4.0787
Å
Cell b
7.2209
Å
Cell c
9.0457
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCdBr2O
Ca
2.00 · 20.0%
Cd
2.00 · 20.0%
Br
4.00 · 40.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1672
eV/atom
Formation energy
-1.6709
eV/atom
Corrected total energy
-39.1680
eV
Raw total energy
-37.7634
eV

Electronic Structure

Indirect band gap
2.0840
eV
Direct band gap
2.2501
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_2002_spg63

Decomposition

CdBr2 CaO

Computed at

2022-07-04 22:53:43.606225

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: agm005014632).

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 agm005014632
data_agm005014632
_cell_length_a     4.07870
_cell_length_b     7.22089
_cell_length_c     9.04568
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.40491
_cell_volume       255.56610
_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 0.37446 0.74893 0.75000 1.00000
  Ca2 Ca 0.62554 0.25107 0.25000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.63889 0.27778 0.56193 1.00000
  Br2 Br 0.36111 0.72222 0.43807 1.00000
  Br3 Br 0.36111 0.72222 0.06193 1.00000
  Br4 Br 0.63889 0.27778 0.93807 1.00000
  O1 O 0.94081 0.88162 0.75000 1.00000
  O2 O 0.05919 0.11838 0.25000 1.00000
Get direct link