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Cd2Ag3Br3O2

Alexandria ALEX

Alex-ID: agm004487553 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Cd2Ag3Br3O2
Alex-ID
agm004487553
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
217.15
ų
Cell a
4.3653
Å
Cell b
4.3653
Å
Cell c
11.8062
Å
α angle
100.65
°
β angle
100.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Ag3Br3O2
Cd
2.00 · 20.0%
Ag
3.00 · 30.0%
Br
3.00 · 30.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0916
eV/atom
Formation energy
-0.6592
eV/atom
Corrected total energy
-31.9276
eV
Raw total energy
-30.5230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
1.0511
eV
DOS at Fermi level
1.8501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D3_0_spg139

Decomposition

AgBr CdO

Computed at

2022-06-17 13:54:37.230449

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: agm004487553).

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 agm004487553
data_agm004487553
_cell_length_a     4.36532
_cell_length_b     4.36532
_cell_length_c     11.80616
_cell_angle_alpha  100.65384
_cell_angle_beta   100.65384
_cell_angle_gamma  90.00000
_cell_volume       217.15332
_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 0.25000 0.50000 1.00000
  Cd2 Cd 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.88141 0.88141 0.76282 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  Ag3 Ag 0.11859 0.11859 0.23718 1.00000
  Br1 Br 0.62178 0.62178 0.24356 1.00000
  Br2 Br 0.37822 0.37822 0.75644 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  O1 O 0.77873 0.77873 0.55746 1.00000
  O2 O 0.22127 0.22127 0.44254 1.00000
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