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Rb5Tm2Se4IBr8

Alexandria ALEX

Alex-ID: agm010914367 · Space group: Immm (#71)

Basic Information

Formula
Rb5Tm2Se4IBr8
Alex-ID
agm010914367
Elements
5
Sites
20
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
777.90
ų
Cell a
11.6158
Å
Cell b
11.6158
Å
Cell c
11.6158
Å
α angle
141.61
°
β angle
125.68
°
γ angle
68.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Tm2Se4IBr8
Rb
5.00 · 25.0%
Tm
2.00 · 10.0%
Se
4.00 · 20.0%
I
1.00 · 5.0%
Br
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0736
eV/atom
Formation energy
-1.4602
eV/atom
Corrected total energy
-71.8807
eV
Raw total energy
-71.8807
eV

Electronic Structure

Indirect band gap
0.7355
eV
Direct band gap
0.8117
eV
DOS at Fermi level
-0.3921
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D5E8_3_spg71

Decomposition

Tm2Se3 Rb3TmBr6 RbI Se

Computed at

2024-03-08 00:15:26.393785

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: agm010914367).

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 agm010914367
data_agm010914367
_cell_length_a     11.61578
_cell_length_b     11.61578
_cell_length_c     11.61578
_cell_angle_alpha  141.60838
_cell_angle_beta   125.68046
_cell_angle_gamma  68.46630
_cell_volume       777.90429
_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 0.45222 0.17484 0.27738 1.00000
  Rb2 Rb 0.54778 0.82516 0.72262 1.00000
  Rb3 Rb 0.10254 0.82516 0.27738 1.00000
  Rb4 Rb 0.89746 0.17484 0.72262 1.00000
  Rb5 Rb 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.88003 0.38003 0.50000 1.00000
  Tm2 Tm 0.11997 0.61997 0.50000 1.00000
  Se1 Se 0.10796 0.29947 0.40743 1.00000
  Se2 Se 0.89204 0.29947 0.19152 1.00000
  Se3 Se 0.10796 0.70053 0.80848 1.00000
  Se4 Se 0.89204 0.70053 0.59257 1.00000
  I1 I 0.50000 0.00000 0.50000 1.00000
  Br1 Br 0.78428 0.54369 0.75941 1.00000
  Br2 Br 0.21572 0.97512 0.75941 1.00000
  Br3 Br 0.21572 0.45631 0.24059 1.00000
  Br4 Br 0.78428 0.02488 0.24059 1.00000
  Br5 Br 0.58446 0.35583 0.22863 1.00000
  Br6 Br 0.41554 0.64417 0.77137 1.00000
  Br7 Br 0.87279 0.64417 0.22863 1.00000
  Br8 Br 0.12721 0.35583 0.77137 1.00000
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