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Cs4Tl8Cu

Alexandria ALEX

Alex-ID: agm097436615 · Space group: P6/mmm (#191)

Basic Information

Formula
Cs4Tl8Cu
Alex-ID
agm097436615
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
624.97
ų
Cell a
10.4921
Å
Cell b
10.4921
Å
Cell c
6.5555
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Tl8Cu
Cs
4.00 · 30.8%
Tl
8.00 · 61.5%
Cu
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1433
eV/atom
Formation energy
0.0400
eV/atom
Corrected total energy
-25.9958
eV
Raw total energy
-25.9958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_791_spg191

Decomposition

CsTl2 Cu

Computed at

2025-06-15 03:35:59

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: agm097436615).

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 agm097436615
data_agm097436615
_cell_length_a     10.49207
_cell_length_b     10.49207
_cell_length_c     6.55555
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       624.97353
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.50000 0.00000 1.00000
  Cs3 Cs 0.50000 0.00000 0.00000 1.00000
  Cs4 Cs 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.16453 0.32907 0.50000 1.00000
  Tl2 Tl 0.16453 0.83547 0.50000 1.00000
  Tl3 Tl 0.66667 0.33333 0.50000 1.00000
  Tl4 Tl 0.67093 0.83547 0.50000 1.00000
  Tl5 Tl 0.32907 0.16453 0.50000 1.00000
  Tl6 Tl 0.33333 0.66667 0.50000 1.00000
  Tl7 Tl 0.83547 0.16453 0.50000 1.00000
  Tl8 Tl 0.83547 0.67093 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
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