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Rb4Tl4Hg

Alexandria ALEX

Alex-ID: agm006029892 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
Rb4Tl4Hg
Alex-ID
agm006029892
Elements
3
Sites
9
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
431.04
ų
Cell a
5.9815
Å
Cell b
12.7683
Å
Cell c
5.9815
Å
α angle
76.45
°
β angle
90.00
°
γ angle
103.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Tl4Hg
Rb
4.00 · 44.4%
Tl
4.00 · 44.4%
Hg
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1071
eV/atom
Formation energy
-0.0388
eV/atom
Corrected total energy
-14.0458
eV
Raw total energy
-14.0458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
5.3246
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_297_spg121

Decomposition

Rb2Hg Rb8Tl11 RbHg

Computed at

2023-08-11 02:21:49.108733

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: agm006029892).

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 agm006029892
data_agm006029892
_cell_length_a     5.98154
_cell_length_b     12.76831
_cell_length_c     5.98154
_cell_angle_alpha  76.45352
_cell_angle_beta   90.00000
_cell_angle_gamma  103.54648
_cell_volume       431.04293
_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 0.15310 0.76901 0.38409 1.00000
  Rb2 Rb 0.61591 0.76901 0.84690 1.00000
  Rb3 Rb 0.38409 0.23099 0.61591 1.00000
  Rb4 Rb 0.84690 0.23099 0.15310 1.00000
  Tl1 Tl 0.43613 0.43386 0.00227 1.00000
  Tl2 Tl 0.99773 0.43386 0.56387 1.00000
  Tl3 Tl 0.00227 0.56614 0.99773 1.00000
  Tl4 Tl 0.56387 0.56614 0.43613 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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