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Rb6TlHg

Alexandria ALEX

Alex-ID: agm005829331 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Rb6TlHg
Alex-ID
agm005829331
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
559.46
ų
Cell a
5.0786
Å
Cell b
10.5233
Å
Cell c
10.5233
Å
α angle
95.87
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6TlHg
Rb
6.00 · 75.0%
Tl
1.00 · 12.5%
Hg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-0.0445
eV/atom
Corrected total energy
-8.8888
eV
Raw total energy
-8.8888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4511
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_906_spg38

Decomposition

Rb3Hg Rb8Tl11 Rb

Computed at

2023-07-25 01:58:57.728848

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: agm005829331).

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 agm005829331
data_agm005829331
_cell_length_a     5.07858
_cell_length_b     10.52334
_cell_length_c     10.52332
_cell_angle_alpha  95.87068
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       559.45529
_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 0.53347 0.78889 1.00000
  Rb2 Rb 0.00000 0.21111 0.46653 1.00000
  Rb3 Rb 0.00000 0.66267 0.33730 1.00000
  Rb4 Rb 0.50000 0.90890 0.65540 1.00000
  Rb5 Rb 0.50000 0.34457 0.09109 1.00000
  Rb6 Rb 0.50000 0.92983 0.07018 1.00000
  Tl1 Tl 0.00000 0.15014 0.84986 1.00000
  Hg1 Hg 0.50000 0.25924 0.74076 1.00000
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