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Rb5Tb2S4Br8Cl

Alexandria ALEX

Alex-ID: agm010912853 · Space group: Immm (#71)

Basic Information

Formula
Rb5Tb2S4Br8Cl
Alex-ID
agm010912853
Elements
5
Sites
20
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
764.97
ų
Cell a
11.4828
Å
Cell b
11.4828
Å
Cell c
11.4828
Å
α angle
141.52
°
β angle
124.30
°
γ angle
69.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Tb2S4Br8Cl
Rb
5.00 · 25.0%
Tb
2.00 · 10.0%
S
4.00 · 20.0%
Br
8.00 · 40.0%
Cl
1.00 · 5.0%

Energy & Stability

Energy above hull
0.0700
eV/atom
Formation energy
-1.6751
eV/atom
Corrected total energy
-78.7517
eV
Raw total energy
-76.0978
eV

Electronic Structure

Indirect band gap
1.0542
eV
Direct band gap
1.1112
eV
DOS at Fermi level
-0.0824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D5E8_3_spg71

Decomposition

Rb3TbCl6 RbBr Tb10S19 Rb3TbBr6 TbS18

Computed at

2024-03-18 12:04:42.172532

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: agm010912853).

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 agm010912853
data_agm010912853
_cell_length_a     11.48282
_cell_length_b     11.48282
_cell_length_c     11.48282
_cell_angle_alpha  141.51766
_cell_angle_beta   124.29960
_cell_angle_gamma  69.73759
_cell_volume       764.97398
_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 0.88588 0.16882 0.71706 1.00000
  Rb2 Rb 0.11412 0.83118 0.28294 1.00000
  Rb3 Rb 0.54824 0.83118 0.71706 1.00000
  Rb4 Rb 0.45176 0.16882 0.28294 1.00000
  Rb5 Rb 0.50000 0.50000 0.00000 1.00000
  Tb1 Tb 0.87814 0.37814 0.50000 1.00000
  Tb2 Tb 0.12186 0.62186 0.50000 1.00000
  S1 S 0.90709 0.68708 0.59417 1.00000
  S2 S 0.09291 0.68708 0.77999 1.00000
  S3 S 0.90709 0.31292 0.22001 1.00000
  S4 S 0.09291 0.31292 0.40583 1.00000
  Br1 Br 0.77932 0.01465 0.23534 1.00000
  Br2 Br 0.22068 0.45602 0.23534 1.00000
  Br3 Br 0.22068 0.98535 0.76466 1.00000
  Br4 Br 0.77932 0.54398 0.76466 1.00000
  Br5 Br 0.12781 0.35718 0.77064 1.00000
  Br6 Br 0.87219 0.64282 0.22936 1.00000
  Br7 Br 0.41346 0.64282 0.77064 1.00000
  Br8 Br 0.58654 0.35718 0.22936 1.00000
  Cl1 Cl 0.50000 0.00000 0.50000 1.00000
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