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Rb2TlSbBr8

Alexandria ALEX

Alex-ID: agm004907992 · Space group: P-1 (#2)

Basic Information

Formula
Rb2TlSbBr8
Alex-ID
agm004907992
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
496.53
ų
Cell a
6.3799
Å
Cell b
9.8233
Å
Cell c
9.9441
Å
α angle
95.65
°
β angle
75.43
°
γ angle
124.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2TlSbBr8
Rb
2.00 · 16.7%
Tl
1.00 · 8.3%
Sb
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0883
eV/atom
Formation energy
-0.9001
eV/atom
Corrected total energy
-32.6078
eV
Raw total energy
-32.6078
eV

Electronic Structure

Indirect band gap
0.8027
eV
Direct band gap
0.8554
eV
DOS at Fermi level
-0.2590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_396_spg2

Decomposition

Rb3Sb2Br9 RbTlBr4 SbBr3

Computed at

2022-12-19 02:18:27.373502

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: agm004907992).

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 agm004907992
data_agm004907992
_cell_length_a     6.37985
_cell_length_b     9.82327
_cell_length_c     9.94414
_cell_angle_alpha  95.64927
_cell_angle_beta   75.42574
_cell_angle_gamma  124.46533
_cell_volume       496.52774
_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 0.67278 0.50567 0.71836 1.00000
  Rb2 Rb 0.32722 0.49433 0.28164 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.00726 0.82491 0.18700 1.00000
  Br2 Br 0.52970 0.74150 0.98327 1.00000
  Br3 Br 0.79390 0.11261 0.20155 1.00000
  Br4 Br 0.99274 0.17509 0.81300 1.00000
  Br5 Br 0.47030 0.25850 0.01673 1.00000
  Br6 Br 0.20610 0.88739 0.79845 1.00000
  Br7 Br 0.38954 0.68728 0.58789 1.00000
  Br8 Br 0.61046 0.31272 0.41211 1.00000
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