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RbGa2CuBr8

Alexandria ALEX

Alex-ID: agm004875491 · Space group: P-3 (#147)

Basic Information

Formula
RbGa2CuBr8
Alex-ID
agm004875491
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
398.17
ų
Cell a
6.8607
Å
Cell b
6.8607
Å
Cell c
9.7680
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbGa2CuBr8
Rb
1.00 · 8.3%
Ga
2.00 · 16.7%
Cu
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
-0.8806
eV/atom
Corrected total energy
-35.1368
eV
Raw total energy
-35.1368
eV

Electronic Structure

Indirect band gap
1.3309
eV
Direct band gap
1.3309
eV
DOS at Fermi level
-0.0025
Total magnetisation
0.1278
μB

Additional Information

Prototype ID

ABC2D8_320_spg147

Decomposition

GaCuBr4 RbGaBr4

Computed at

2022-12-21 04:47:49.368415

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: agm004875491).

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 agm004875491
data_agm004875491
_cell_length_a     6.86067
_cell_length_b     6.86067
_cell_length_c     9.76795
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       398.16939
_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
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.66667 0.33333 0.26165 1.00000
  Ga2 Ga 0.33333 0.66667 0.73835 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.33333 0.66667 0.98088 1.00000
  Br2 Br 0.32186 0.30609 0.33413 1.00000
  Br3 Br 0.69391 0.01577 0.33413 1.00000
  Br4 Br 0.66667 0.33333 0.01912 1.00000
  Br5 Br 0.30609 0.98423 0.66587 1.00000
  Br6 Br 0.67814 0.69391 0.66587 1.00000
  Br7 Br 0.01577 0.32186 0.66587 1.00000
  Br8 Br 0.98423 0.67814 0.33413 1.00000
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