Navigation

HEAS Data Platform · Materials Science Database

Cs2GaCuCl6

Alexandria ALEX

Alex-ID: agm004472078 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Cs2GaCuCl6
Alex-ID
agm004472078
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
269.45
ų
Cell a
7.0356
Å
Cell b
7.0356
Å
Cell c
7.3744
Å
α angle
61.51
°
β angle
61.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2GaCuCl6
Cs
2.00 · 20.0%
Cu
1.00 · 10.0%
Ga
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1190
eV/atom
Formation energy
-1.6476
eV/atom
Corrected total energy
-32.9013
eV
Raw total energy
-32.9013
eV

Electronic Structure

Indirect band gap
0.0006
eV
Direct band gap
0.1818
eV
DOS at Fermi level
0.0360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_376_spg139

Decomposition

Cs3Cu2Cl5 CsGaCl4 Cs3Cu3Cl8 Cu

Computed at

2017-09-09 23:19:00

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: agm004472078).

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 agm004472078
data_agm004472078
_cell_length_a     7.03562
_cell_length_b     7.03562
_cell_length_c     7.37439
_cell_angle_alpha  61.50833
_cell_angle_beta   61.50833
_cell_angle_gamma  90.00000
_cell_volume       269.45293
_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 0.75000 0.25000 0.50000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.21528 0.21528 0.56944 1.00000
  Cl2 Cl 0.78472 0.78472 0.43056 1.00000
  Cl3 Cl 0.25396 0.25396 0.00000 1.00000
  Cl4 Cl 0.74604 0.74604 0.00000 1.00000
  Cl5 Cl 0.74604 0.25396 0.00000 1.00000
  Cl6 Cl 0.25396 0.74604 0.00000 1.00000
Get direct link