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RbCe2Br6

Alexandria ALEX

Alex-ID: agm005662488 · Space group: C2/c (#15)

Basic Information

Formula
RbCe2Br6
Alex-ID
agm005662488
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
761.77
ų
Cell a
7.7625
Å
Cell b
10.5749
Å
Cell c
10.5750
Å
α angle
74.80
°
β angle
70.70
°
γ angle
70.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCe2Br6
Rb
2.00 · 11.1%
Ce
4.00 · 22.2%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-1.7615
eV/atom
Corrected total energy
-77.4526
eV
Raw total energy
-77.4526
eV

Electronic Structure

Indirect band gap
0.0104
eV
Direct band gap
0.0135
eV
DOS at Fermi level
30.6797
Total magnetisation
6.0005
μB

Additional Information

Prototype ID

AB2C6_3_spg15

Decomposition

Ce2Br5 Rb2CeBr5 Ce

Computed at

2023-07-06 13:53:35.790324

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: agm005662488).

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 agm005662488
data_agm005662488
_cell_length_a     7.76250
_cell_length_b     10.57495
_cell_length_c     10.57495
_cell_angle_alpha  74.80091
_cell_angle_beta   70.70033
_cell_angle_gamma  70.70034
_cell_volume       761.76963
_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 0.25000 0.30198 0.69802 1.00000
  Rb2 Rb 0.75000 0.69802 0.30198 1.00000
  Ce1 Ce 0.94722 0.83392 0.67824 1.00000
  Ce2 Ce 0.55278 0.32176 0.16608 1.00000
  Ce3 Ce 0.05278 0.16608 0.32176 1.00000
  Ce4 Ce 0.44722 0.67824 0.83392 1.00000
  Br1 Br 0.35134 0.67356 0.58388 1.00000
  Br2 Br 0.14866 0.41612 0.32644 1.00000
  Br3 Br 0.64866 0.32644 0.41612 1.00000
  Br4 Br 0.85134 0.58388 0.67356 1.00000
  Br5 Br 0.96079 0.90150 0.38131 1.00000
  Br6 Br 0.53921 0.61869 0.09850 1.00000
  Br7 Br 0.03921 0.09850 0.61869 1.00000
  Br8 Br 0.46079 0.38131 0.90150 1.00000
  Br9 Br 0.02825 0.77213 0.94915 1.00000
  Br10 Br 0.47175 0.05085 0.22787 1.00000
  Br11 Br 0.97175 0.22787 0.05085 1.00000
  Br12 Br 0.52825 0.94915 0.77213 1.00000
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