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Rb(SeCl3)2

Alexandria ALEX

Alex-ID: agm097977501 · Space group: P1 (#1)

Basic Information

Formula
Rb(SeCl3)2
Alex-ID
agm097977501
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
392.26
ų
Cell a
7.7011
Å
Cell b
5.6955
Å
Cell c
9.1854
Å
α angle
82.89
°
β angle
86.21
°
γ angle
99.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(SeCl3)2
Rb
1.00 · 11.1%
Se
2.00 · 22.2%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1837
eV/atom
Formation energy
-0.9187
eV/atom
Corrected total energy
-23.7403
eV
Raw total energy
-23.7403
eV

Electronic Structure

Indirect band gap
0.4432
eV
Direct band gap
0.6206
eV
DOS at Fermi level
0.0863
Total magnetisation
1.0152
μB

Additional Information

Prototype ID

AB2C6_652_spg12

Decomposition

Rb2SeCl6 SeCl4 Se

Computed at

2025-04-08 13:25:29

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: agm097977501).

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 agm097977501
data_agm097977501
_cell_length_a     7.70113
_cell_length_b     5.69546
_cell_length_c     9.18535
_cell_angle_alpha  82.88784
_cell_angle_beta   86.21145
_cell_angle_gamma  99.89507
_cell_volume       392.26078
_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 0.36760 0.56953 0.42156 1.00000
  Se1 Se 0.27947 0.03369 0.02960 1.00000
  Se2 Se 0.10393 0.80641 0.86459 1.00000
  Cl1 Cl 0.42164 0.35725 0.87478 1.00000
  Cl2 Cl 0.72990 0.45854 0.61003 1.00000
  Cl3 Cl 0.08537 0.61674 0.14743 1.00000
  Cl4 Cl 0.87707 0.54808 0.40761 1.00000
  Cl5 Cl 0.45075 0.11984 0.26084 1.00000
  Cl6 Cl 0.18428 0.98994 0.63357 1.00000
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