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CdInBrO2

Alexandria ALEX

Alex-ID: agm005014365 · Space group: P2_1/m (#11)

Basic Information

Formula
CdInBrO2
Alex-ID
agm005014365
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
222.00
ų
Cell a
4.1737
Å
Cell b
6.6900
Å
Cell c
7.9581
Å
α angle
87.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdInBrO2
Cd
2.00 · 20.0%
In
2.00 · 20.0%
Br
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1610
eV/atom
Formation energy
-1.3878
eV/atom
Corrected total energy
-44.4431
eV
Raw total energy
-41.6339
eV

Electronic Structure

Indirect band gap
1.0698
eV
Direct band gap
1.4542
eV
DOS at Fermi level
-0.0228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_29_spg11

Decomposition

CdIn2O4 CdBr2

Computed at

2022-07-04 20:58:38.293766

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: agm005014365).

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 agm005014365
data_agm005014365
_cell_length_a     4.17369
_cell_length_b     6.69004
_cell_length_c     7.95807
_cell_angle_alpha  87.52804
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       221.99985
_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 0.75000 0.18089 0.57455 1.00000
  Cd2 Cd 0.25000 0.81911 0.42545 1.00000
  In1 In 0.25000 0.94264 0.85262 1.00000
  In2 In 0.75000 0.05736 0.14738 1.00000
  Br1 Br 0.75000 0.42175 0.27201 1.00000
  Br2 Br 0.25000 0.57825 0.72799 1.00000
  O1 O 0.75000 0.02939 0.88024 1.00000
  O2 O 0.25000 0.97061 0.11976 1.00000
  O3 O 0.25000 0.09122 0.61376 1.00000
  O4 O 0.75000 0.90878 0.38624 1.00000
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