Navigation

HEAS Data Platform · Materials Science Database

CdAg2SeBr2

Alexandria ALEX

Alex-ID: agm002355321 · Space group: Cmc2_1 (#36)

Basic Information

Formula
CdAg2SeBr2
Alex-ID
agm002355321
Elements
4
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
370.93
ų
Cell a
7.2100
Å
Cell b
7.5940
Å
Cell c
7.7663
Å
α angle
119.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdAg2SeBr2
Se
2.00 · 16.7%
Br
4.00 · 33.3%
Ag
4.00 · 33.3%
Cd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-0.4263
eV/atom
Corrected total energy
-32.0408
eV
Raw total energy
-32.0407
eV

Electronic Structure

Indirect band gap
0.9160
eV
Direct band gap
0.9160
eV
DOS at Fermi level
-0.0270
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_9_spg36

Decomposition

Ag2Se CdBr2

Computed at

2019-03-02 16:46:42

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: agm002355321).

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 agm002355321
data_agm002355321
_cell_length_a     7.20997
_cell_length_b     7.59402
_cell_length_c     7.76630
_cell_angle_alpha  119.27212
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       370.92724
_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
  Se1 Se 0.67600 0.18245 0.99984 1.00000
  Se2 Se 0.17600 0.81755 0.00016 1.00000
  Br1 Br 0.18943 0.15593 0.67244 1.00000
  Br2 Br 0.18948 0.48334 0.32770 1.00000
  Br3 Br 0.68943 0.84407 0.32756 1.00000
  Br4 Br 0.68948 0.51666 0.67230 1.00000
  Ag1 Ag 0.80037 0.16763 0.68078 1.00000
  Ag2 Ag 0.80050 0.48633 0.31902 1.00000
  Ag3 Ag 0.30050 0.51367 0.68098 1.00000
  Ag4 Ag 0.30037 0.83237 0.31922 1.00000
  Cd1 Cd 0.31842 0.13127 0.99994 1.00000
  Cd2 Cd 0.81842 0.86873 0.00006 1.00000
Get direct link