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Rb2Tl6Ag

Alexandria ALEX

Alex-ID: agm005752749 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Tl6Ag
Alex-ID
agm005752749
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.23
ų
Cell a
7.4935
Å
Cell b
6.8588
Å
Cell c
7.1759
Å
α angle
84.98
°
β angle
90.00
°
γ angle
123.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Tl6Ag
Rb
2.00 · 22.2%
Tl
6.00 · 66.7%
Ag
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-0.0283
eV/atom
Corrected total energy
-19.2384
eV
Raw total energy
-19.2384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2603_spg12

Decomposition

RbTl3 Ag

Computed at

2023-07-09 06:20:01.197205

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: agm005752749).

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 agm005752749
data_agm005752749
_cell_length_a     7.49354
_cell_length_b     6.85877
_cell_length_c     7.17592
_cell_angle_alpha  84.97782
_cell_angle_beta   90.00000
_cell_angle_gamma  123.11182
_cell_volume       307.23140
_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 0.67187 0.34375 0.13232 1.00000
  Rb2 Rb 0.32813 0.65625 0.86768 1.00000
  Tl1 Tl 0.82219 0.19691 0.66825 1.00000
  Tl2 Tl 0.85933 0.71866 0.67249 1.00000
  Tl3 Tl 0.37472 0.19691 0.66825 1.00000
  Tl4 Tl 0.17781 0.80309 0.33175 1.00000
  Tl5 Tl 0.14067 0.28134 0.32751 1.00000
  Tl6 Tl 0.62528 0.80309 0.33175 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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