Navigation

HEAS Data Platform · Materials Science Database

Cu2AgBr6

Alexandria ALEX

Alex-ID: agm005653853 · Space group: P-3m1 (#164)

Basic Information

Formula
Cu2AgBr6
Alex-ID
agm005653853
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
366.02
ų
Cell a
7.4986
Å
Cell b
7.5075
Å
Cell c
7.5075
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2AgBr6
Cu
2.00 · 22.2%
Ag
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1316
eV/atom
Formation energy
-0.1213
eV/atom
Corrected total energy
-22.3000
eV
Raw total energy
-22.3000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0146
Total magnetisation
0.0553
μB

Additional Information

Prototype ID

AB2C6_601_spg164

Decomposition

CuBr2 AgBr Br

Computed at

2023-07-06 22:46:28.577605

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: agm005653853).

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 agm005653853
data_agm005653853
_cell_length_a     7.49863
_cell_length_b     7.50748
_cell_length_c     7.50748
_cell_angle_alpha  119.99998
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00003
_cell_volume       366.01644
_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 0.80543 0.33333 0.66667 1.00000
  Cu2 Cu 0.19457 0.66667 0.33333 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.75958 0.68256 0.84128 1.00000
  Br2 Br 0.75958 0.15872 0.84128 1.00000
  Br3 Br 0.75958 0.15872 0.31744 1.00000
  Br4 Br 0.24042 0.31744 0.15872 1.00000
  Br5 Br 0.24042 0.84128 0.15872 1.00000
  Br6 Br 0.24042 0.84128 0.68256 1.00000
Get direct link