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Rb5Th2S4IBr8

Alexandria ALEX

Alex-ID: agm010914939 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Rb5Th2S4IBr8
Alex-ID
agm010914939
Elements
5
Sites
20
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
759.36
ų
Cell a
11.1597
Å
Cell b
11.1597
Å
Cell c
11.1597
Å
α angle
139.16
°
β angle
121.31
°
γ angle
73.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Th2S4IBr8
Rb
5.00 · 25.0%
Th
2.00 · 10.0%
S
4.00 · 20.0%
I
1.00 · 5.0%
Br
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7529
eV/atom
Corrected total energy
-86.1836
eV
Raw total energy
-83.5297
eV

Electronic Structure

Indirect band gap
2.2019
eV
Direct band gap
2.2125
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D5E8_3_spg71

Decomposition

Rb5Th2S4IBr8

Computed at

2024-12-23 21:20:49

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: agm010914939).

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 agm010914939
data_agm010914939
_cell_length_a     11.15975
_cell_length_b     11.15975
_cell_length_c     11.15975
_cell_angle_alpha  139.15826
_cell_angle_beta   121.30835
_cell_angle_gamma  73.96870
_cell_volume       759.35643
_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 0.07623 0.83973 0.23650 1.00000
  Rb2 Rb 0.92377 0.16027 0.76350 1.00000
  Rb3 Rb 0.39677 0.16027 0.23650 1.00000
  Rb4 Rb 0.60323 0.83973 0.76350 1.00000
  Rb5 Rb 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.60843 0.60843 0.00000 1.00000
  Th2 Th 0.39157 0.39157 0.00000 1.00000
  S1 S 0.40442 0.26271 0.66713 1.00000
  S2 S 0.59558 0.26271 0.85829 1.00000
  S3 S 0.40442 0.73729 0.14171 1.00000
  S4 S 0.59558 0.73729 0.33287 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.72607 0.98079 0.25472 1.00000
  Br2 Br 0.27393 0.52865 0.25472 1.00000
  Br3 Br 0.27393 0.01921 0.74528 1.00000
  Br4 Br 0.72607 0.47135 0.74528 1.00000
  Br5 Br 0.90618 0.63855 0.26763 1.00000
  Br6 Br 0.09382 0.36145 0.73237 1.00000
  Br7 Br 0.62908 0.36145 0.26763 1.00000
  Br8 Br 0.37092 0.63855 0.73237 1.00000
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