Navigation

HEAS Data Platform · Materials Science Database

CsCuAgBr4

Alexandria ALEX

Alex-ID: agm067829784 · Space group: I-4 (#82)

Basic Information

Formula
CsCuAgBr4
Alex-ID
agm067829784
Elements
4
Sites
7
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
276.76
ų
Cell a
7.1636
Å
Cell b
7.1636
Å
Cell c
7.1636
Å
α angle
114.66
°
β angle
114.66
°
γ angle
99.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCuAgBr4
Cs
1.00 · 14.3%
Cu
1.00 · 14.3%
Ag
1.00 · 14.3%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-0.7433
eV/atom
Corrected total energy
-19.7626
eV
Raw total energy
-19.7626
eV

Electronic Structure

Indirect band gap
0.0658
eV
Direct band gap
0.4299
eV
DOS at Fermi level
1.7799
Total magnetisation
0.9885
μB

Additional Information

Prototype ID

ABCD4_4_spg216

Decomposition

CsCu4Br7 Cs2CuAgBr6 Cs3Cu3Br8 AgBr

Computed at

2025-04-18 01:02:08

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: agm067829784).

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 agm067829784
data_agm067829784
_cell_length_a     7.16362
_cell_length_b     7.16362
_cell_length_c     7.16362
_cell_angle_alpha  114.66301
_cell_angle_beta   114.66301
_cell_angle_gamma  99.52275
_cell_volume       276.75831
_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
  Cs1 Cs 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.01728 0.92657 0.60553 1.00000
  Br2 Br 0.58826 0.98272 0.90929 1.00000
  Br3 Br 0.32103 0.41174 0.39447 1.00000
  Br4 Br 0.07343 0.67897 0.09071 1.00000
Get direct link