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Rb3CaTl3Cl8

Alexandria ALEX

Alex-ID: agm004701488 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb3CaTl3Cl8
Alex-ID
agm004701488
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
558.96
ų
Cell a
9.1947
Å
Cell b
9.1956
Å
Cell c
9.2983
Å
α angle
119.64
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3CaTl3Cl8
Rb
3.00 · 20.0%
Ca
1.00 · 6.7%
Tl
3.00 · 20.0%
Cl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-1.9935
eV/atom
Corrected total energy
-51.9368
eV
Raw total energy
-51.9368
eV

Electronic Structure

Indirect band gap
3.8767
eV
Direct band gap
4.0895
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

RbTl3Cl4 RbTlCl2 RbCaCl3

Computed at

2023-02-08 10:19:24.481499

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: agm004701488).

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 agm004701488
data_agm004701488
_cell_length_a     9.19473
_cell_length_b     9.19565
_cell_length_c     9.29826
_cell_angle_alpha  119.63823
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99672
_cell_volume       558.96208
_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
  Rb2 Rb 0.00000 0.50000 0.00000 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.50000 0.00000 0.50000 1.00000
  Tl2 Tl 0.50000 0.50000 0.50000 1.00000
  Tl3 Tl 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.25119 0.50239 0.25424 1.00000
  Cl2 Cl 0.74881 0.49761 0.74576 1.00000
  Cl3 Cl 0.78706 0.57413 0.28960 1.00000
  Cl4 Cl 0.21294 0.42587 0.71040 1.00000
  Cl5 Cl 0.78719 0.00304 0.29014 1.00000
  Cl6 Cl 0.21281 0.99696 0.70986 1.00000
  Cl7 Cl 0.21585 0.00304 0.29014 1.00000
  Cl8 Cl 0.78415 0.99696 0.70986 1.00000
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