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Cs3NaCu2Cl9

Alexandria ALEX

Alex-ID: agm004678317 · Space group: P-3m1 (#164)

Basic Information

Formula
Cs3NaCu2Cl9
Alex-ID
agm004678317
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
404.20
ų
Cell a
7.2256
Å
Cell b
7.2256
Å
Cell c
8.9394
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3NaCu2Cl9
Cs
3.00 · 20.0%
Na
1.00 · 6.7%
Cu
2.00 · 13.3%
Cl
9.00 · 60.0%

Energy & Stability

Energy above hull
0.0583
eV/atom
Formation energy
-1.5678
eV/atom
Corrected total energy
-47.0097
eV
Raw total energy
-47.0097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2781
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3D9_0_spg164

Decomposition

Cs2CuCl4 CsCl3 CsCuCl3 NaCl

Computed at

2022-07-01 05:36:48.428339

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: agm004678317).

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 agm004678317
data_agm004678317
_cell_length_a     7.22565
_cell_length_b     7.22565
_cell_length_c     8.93942
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       404.19715
_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 0.33333 0.66667 0.66059 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Cs3 Cs 0.66667 0.33333 0.33941 1.00000
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.33333 0.66667 0.15928 1.00000
  Cu2 Cu 0.66667 0.33333 0.84072 1.00000
  Cl1 Cl 0.82294 0.17706 0.69198 1.00000
  Cl2 Cl 0.82294 0.64588 0.69198 1.00000
  Cl3 Cl 0.35412 0.17706 0.69198 1.00000
  Cl4 Cl 0.64588 0.82294 0.30802 1.00000
  Cl5 Cl 0.17706 0.35412 0.30802 1.00000
  Cl6 Cl 0.17706 0.82294 0.30802 1.00000
  Cl7 Cl 0.50000 0.00000 0.00000 1.00000
  Cl8 Cl 0.00000 0.50000 0.00000 1.00000
  Cl9 Cl 0.50000 0.50000 0.00000 1.00000
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