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Rb8TlAg4

Alexandria ALEX

Alex-ID: agm097969355 · Space group: Cm (#8)

Basic Information

Formula
Rb8TlAg4
Alex-ID
agm097969355
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
690.05
ų
Cell a
4.9469
Å
Cell b
13.0844
Å
Cell c
12.1926
Å
α angle
63.54
°
β angle
89.91
°
γ angle
101.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8TlAg4
Rb
8.00 · 61.5%
Tl
1.00 · 7.7%
Ag
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
0.0403
eV/atom
Corrected total energy
-20.9880
eV
Raw total energy
-20.9880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5569
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1516_spg8

Decomposition

Rb8Tl11 Rb Ag

Computed at

2025-06-18 06:07:36

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: agm097969355).

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 agm097969355
data_agm097969355
_cell_length_a     4.94685
_cell_length_b     13.08440
_cell_length_c     12.19262
_cell_angle_alpha  63.53659
_cell_angle_beta   89.90938
_cell_angle_gamma  101.02873
_cell_volume       690.05306
_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 0.76986 0.06688 0.27778 1.00000
  Rb2 Rb 0.55482 0.65131 0.03258 1.00000
  Rb3 Rb 0.55712 0.65293 0.62445 1.00000
  Rb4 Rb 0.32846 0.19421 0.84010 1.00000
  Rb5 Rb 0.11238 0.76423 0.28472 1.00000
  Rb6 Rb 0.41166 0.36650 0.42835 1.00000
  Rb7 Rb 0.93777 0.41872 0.94617 1.00000
  Rb8 Rb 0.72367 0.98452 0.67671 1.00000
  Tl1 Tl 0.70640 0.95117 0.02301 1.00000
  Ag1 Ag 0.16965 0.87844 0.93549 1.00000
  Ag2 Ag 0.10750 0.75455 0.78601 1.00000
  Ag3 Ag 0.94388 0.42824 0.62485 1.00000
  Ag4 Ag 0.17681 0.88829 0.51978 1.00000
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