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RbLi2SeCl

Alexandria ALEX

Alex-ID: agm005010415 · Space group: I4mm (#107)

Basic Information

Formula
RbLi2SeCl
Alex-ID
agm005010415
Elements
4
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
126.35
ų
Cell a
4.2842
Å
Cell b
4.2842
Å
Cell c
7.5209
Å
α angle
106.55
°
β angle
106.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLi2SeCl
Rb
1.00 · 20.0%
Li
2.00 · 40.0%
Se
1.00 · 20.0%
Cl
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0702
eV/atom
Formation energy
-1.5810
eV/atom
Corrected total energy
-17.4446
eV
Raw total energy
-17.4446
eV

Electronic Structure

Indirect band gap
2.7301
eV
Direct band gap
2.8352
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Li2Se RbCl

Computed at

2022-07-04 11:05:15.029129

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: agm005010415).

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 agm005010415
data_agm005010415
_cell_length_a     4.28420
_cell_length_b     4.28420
_cell_length_c     7.52090
_cell_angle_alpha  106.54808
_cell_angle_beta   106.54808
_cell_angle_gamma  90.00000
_cell_volume       126.34811
_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 0.51488 0.51488 0.02976 1.00000
  Li1 Li 0.74491 0.24491 0.48982 1.00000
  Li2 Li 0.24491 0.74491 0.48982 1.00000
  Se1 Se 0.15098 0.15098 0.30195 1.00000
  Cl1 Cl 0.84433 0.84433 0.68865 1.00000
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