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Rb3Tl3CuCl8

Alexandria ALEX

Alex-ID: agm004693166 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb3Tl3CuCl8
Alex-ID
agm004693166
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
539.93
ų
Cell a
9.1945
Å
Cell b
9.1732
Å
Cell c
9.1302
Å
α angle
120.48
°
β angle
90.00
°
γ angle
120.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Tl3CuCl8
Rb
3.00 · 20.0%
Tl
3.00 · 20.0%
Cu
1.00 · 6.7%
Cl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
-1.5575
eV/atom
Corrected total energy
-47.5543
eV
Raw total energy
-47.5543
eV

Electronic Structure

Indirect band gap
0.1543
eV
Direct band gap
0.1708
eV
DOS at Fermi level
3.4752
Total magnetisation
1.0133
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

RbTl3Cl4 Rb2CuCl4

Computed at

2022-07-02 17:22:39.255881

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: agm004693166).

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 agm004693166
data_agm004693166
_cell_length_a     9.19455
_cell_length_b     9.17325
_cell_length_c     9.13015
_cell_angle_alpha  120.47707
_cell_angle_beta   90.00000
_cell_angle_gamma  120.07684
_cell_volume       539.92582
_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 0.50000 0.00000 0.50000 1.00000
  Rb2 Rb 0.50000 0.50000 0.50000 1.00000
  Rb3 Rb 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.24911 0.49822 0.24618 1.00000
  Cl2 Cl 0.75089 0.50178 0.75382 1.00000
  Cl3 Cl 0.82108 0.64217 0.31963 1.00000
  Cl4 Cl 0.17892 0.35783 0.68037 1.00000
  Cl5 Cl 0.79258 0.99523 0.28832 1.00000
  Cl6 Cl 0.20742 0.00477 0.71168 1.00000
  Cl7 Cl 0.20265 0.99523 0.28832 1.00000
  Cl8 Cl 0.79735 0.00477 0.71168 1.00000
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