Navigation

HEAS Data Platform · Materials Science Database

Cd4Ag2Br

Alexandria ALEX

Alex-ID: agm096155948 · Space group: P1 (#1)

Basic Information

Formula
Cd4Ag2Br
Alex-ID
agm096155948
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
173.17
ų
Cell a
4.2944
Å
Cell b
4.4290
Å
Cell c
9.1186
Å
α angle
87.64
°
β angle
91.90
°
γ angle
89.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4Ag2Br
Cd
4.00 · 57.1%
Ag
2.00 · 28.6%
Br
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1827
eV/atom
Formation energy
-0.0409
eV/atom
Corrected total energy
-11.3561
eV
Raw total energy
-11.3561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1314
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_398_spg139

Decomposition

Cd8Ag5 Cd2Ag CdBr2

Computed at

2025-04-10 14:37:04

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: agm096155948).

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 agm096155948
data_agm096155948
_cell_length_a     4.29438
_cell_length_b     4.42897
_cell_length_c     9.11865
_cell_angle_alpha  87.63589
_cell_angle_beta   91.90454
_cell_angle_gamma  89.12301
_cell_volume       173.16642
_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 0.47705 0.50413 0.80863 1.00000
  Cd2 Cd 0.93261 0.04765 0.33998 1.00000
  Cd3 Cd 0.44635 0.01889 0.57851 1.00000
  Cd4 Cd 0.44362 0.53031 0.34465 1.00000
  Ag1 Ag 0.95858 0.03304 0.78918 1.00000
  Ag2 Ag 0.96147 0.54457 0.57715 1.00000
  Br1 Br 0.28033 0.82141 0.06189 1.00000
Get direct link