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CuAg4Br5

Alexandria ALEX

Alex-ID: agm006123780 · Space group: R3m (#160)

Basic Information

Formula
CuAg4Br5
Alex-ID
agm006123780
Elements
3
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
297.31
ų
Cell a
4.3317
Å
Cell b
4.3317
Å
Cell c
18.4663
Å
α angle
83.26
°
β angle
83.26
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAg4Br5
Cu
1.00 · 10.0%
Ag
4.00 · 40.0%
Br
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
-0.2987
eV/atom
Corrected total energy
-26.9168
eV
Raw total energy
-26.9168
eV

Electronic Structure

Indirect band gap
0.4455
eV
Direct band gap
0.4455
eV
DOS at Fermi level
-0.0766
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_30_spg160

Decomposition

AgBr CuBr

Computed at

2023-10-10 23:44:05

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: agm006123780).

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 agm006123780
data_agm006123780
_cell_length_a     4.33174
_cell_length_b     4.33174
_cell_length_c     18.46632
_cell_angle_alpha  83.26441
_cell_angle_beta   83.26441
_cell_angle_gamma  60.00001
_cell_volume       297.31495
_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
  Cu1 Cu 0.94925 0.94925 0.15224 1.00000
  Ag1 Ag 0.55485 0.55485 0.33544 1.00000
  Ag2 Ag 0.15235 0.15235 0.54296 1.00000
  Ag3 Ag 0.74995 0.74995 0.75015 1.00000
  Ag4 Ag 0.34753 0.34753 0.95741 1.00000
  Br1 Br 0.99431 0.99431 0.01707 1.00000
  Br2 Br 0.60426 0.60426 0.18723 1.00000
  Br3 Br 0.20158 0.20158 0.39525 1.00000
  Br4 Br 0.79917 0.79917 0.60249 1.00000
  Br5 Br 0.39675 0.39675 0.80976 1.00000
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