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Rb3Tl4AgCl8

Alexandria ALEX

Alex-ID: agm004734612 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Tl4AgCl8
Alex-ID
agm004734612
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
546.23
ų
Cell a
9.0844
Å
Cell b
9.1205
Å
Cell c
9.1816
Å
α angle
119.31
°
β angle
119.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Tl4AgCl8
Rb
3.00 · 18.8%
Tl
4.00 · 25.0%
Ag
1.00 · 6.3%
Cl
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
-1.5609
eV/atom
Corrected total energy
-50.2242
eV
Raw total energy
-50.2242
eV

Electronic Structure

Indirect band gap
2.6072
eV
Direct band gap
2.9179
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

RbTl3Cl4 Rb2AgCl3 TlCl

Computed at

2022-07-05 08:13:57.729266

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: agm004734612).

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 agm004734612
data_agm004734612
_cell_length_a     9.08435
_cell_length_b     9.12052
_cell_length_c     9.18165
_cell_angle_alpha  119.31454
_cell_angle_beta   119.65007
_cell_angle_gamma  90.00000
_cell_volume       546.22668
_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 0.50000 0.00000 1.00000
  Rb2 Rb 0.50000 0.50000 0.50000 1.00000
  Rb3 Rb 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Tl4 Tl 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.21847 0.72207 0.00250 1.00000
  Cl2 Cl 0.26565 0.76830 0.53130 1.00000
  Cl3 Cl 0.24886 0.24582 0.49772 1.00000
  Cl4 Cl 0.78403 0.72207 0.00250 1.00000
  Cl5 Cl 0.21597 0.27793 0.99750 1.00000
  Cl6 Cl 0.75114 0.75418 0.50228 1.00000
  Cl7 Cl 0.73435 0.23170 0.46870 1.00000
  Cl8 Cl 0.78153 0.27793 0.99750 1.00000
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