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Rb2Ce(SeBr)2

Alexandria ALEX

Alex-ID: agm004540940 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2Ce(SeBr)2
Alex-ID
agm004540940
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
274.34
ų
Cell a
5.5928
Å
Cell b
5.5928
Å
Cell c
9.6210
Å
α angle
106.90
°
β angle
106.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ce(SeBr)2
Rb
2.00 · 28.6%
Ce
1.00 · 14.3%
Se
2.00 · 28.6%
Br
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0770
eV/atom
Formation energy
-1.6274
eV/atom
Corrected total energy
-29.5875
eV
Raw total energy
-29.5875
eV

Electronic Structure

Indirect band gap
0.0994
eV
Direct band gap
0.0994
eV
DOS at Fermi level
2.6720
Total magnetisation
0.1651
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

CeSe2 RbBr

Computed at

2022-06-23 01:18:19.738189

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: agm004540940).

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 agm004540940
data_agm004540940
_cell_length_a     5.59282
_cell_length_b     5.59282
_cell_length_c     9.62100
_cell_angle_alpha  106.89727
_cell_angle_beta   106.89727
_cell_angle_gamma  90.00000
_cell_volume       274.34149
_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 0.36536 0.36536 0.73071 1.00000
  Rb2 Rb 0.63464 0.63464 0.26929 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.00000 0.50000 0.00000 1.00000
  Se2 Se 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.16616 0.16616 0.33232 1.00000
  Br2 Br 0.83384 0.83384 0.66768 1.00000
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