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Rb3Tl2HgBr9

Alexandria ALEX

Alex-ID: agm044327085 · Space group: P1 (#1)

Basic Information

Formula
Rb3Tl2HgBr9
Alex-ID
agm044327085
Elements
4
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
613.50
ų
Cell a
7.8819
Å
Cell b
7.6599
Å
Cell c
11.3399
Å
α angle
90.53
°
β angle
94.46
°
γ angle
115.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Tl2HgBr9
Rb
3.00 · 20.0%
Tl
2.00 · 13.3%
Hg
1.00 · 6.7%
Br
9.00 · 60.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-1.0450
eV/atom
Corrected total energy
-38.7275
eV
Raw total energy
-38.7275
eV

Electronic Structure

Indirect band gap
1.5405
eV
Direct band gap
1.6147
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D9_71_spg8

Decomposition

Rb2HgBr4 RbTlBr4 TlBr

Computed at

2025-01-02 05:59:57

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: agm044327085).

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 agm044327085
data_agm044327085
_cell_length_a     7.88191
_cell_length_b     7.65985
_cell_length_c     11.33994
_cell_angle_alpha  90.52838
_cell_angle_beta   94.46067
_cell_angle_gamma  115.86026
_cell_volume       613.50367
_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 0.32574 0.68023 0.55627 1.00000
  Rb2 Rb 0.00132 0.03419 0.04846 1.00000
  Rb3 Rb 0.69361 0.37848 0.31329 1.00000
  Tl1 Tl 0.32533 0.67866 0.14380 1.00000
  Tl2 Tl 0.63385 0.32702 0.82404 1.00000
  Hg1 Hg 0.91494 0.94106 0.58747 1.00000
  Br1 Br 0.27950 0.17491 0.61320 1.00000
  Br2 Br 0.71482 0.95423 0.76681 1.00000
  Br3 Br 0.86168 0.56022 0.60228 1.00000
  Br4 Br 0.23996 0.37457 0.29037 1.00000
  Br5 Br 0.13649 0.81035 0.28625 1.00000
  Br6 Br 0.71059 0.93444 0.38745 1.00000
  Br7 Br 0.60351 0.59858 0.06034 1.00000
  Br8 Br 0.49699 0.04904 0.06228 1.00000
  Br9 Br 0.06171 0.50405 0.95769 1.00000
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