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Rb2Ce2Br7

Alexandria ALEX

Alex-ID: agm003322136 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Rb2Ce2Br7
Alex-ID
agm003322136
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
436.12
ų
Cell a
7.4100
Å
Cell b
8.0289
Å
Cell c
7.4100
Å
α angle
90.05
°
β angle
98.41
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ce2Br7
Rb
2.00 · 18.2%
Ce
2.00 · 18.2%
Br
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0553
eV/atom
Formation energy
-1.7253
eV/atom
Corrected total energy
-44.4910
eV
Raw total energy
-44.4910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
19.8622
Total magnetisation
3.0047
μB

Additional Information

Prototype ID

A2B2C7_126_spg65

Decomposition

Ce2Br5 Rb2CeBr5 Ce

Computed at

2022-02-17 12:37:51.171591

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: agm003322136).

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 agm003322136
data_agm003322136
_cell_length_a     7.41000
_cell_length_b     8.02894
_cell_length_c     7.41000
_cell_angle_alpha  90.05368
_cell_angle_beta   98.40733
_cell_angle_gamma  89.94632
_cell_volume       436.11525
_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 0.76341 0.50000 0.76341 1.00000
  Rb2 Rb 0.23659 0.50000 0.23659 1.00000
  Ce1 Ce 0.72093 0.99998 0.27907 1.00000
  Ce2 Ce 0.27907 0.00002 0.72093 1.00000
  Br1 Br 0.99978 0.23786 0.50034 1.00000
  Br2 Br 0.50034 0.76214 0.99978 1.00000
  Br3 Br 0.00022 0.76214 0.49966 1.00000
  Br4 Br 0.49966 0.23786 0.00022 1.00000
  Br5 Br 0.00000 0.00000 0.00000 1.00000
  Br6 Br 0.50023 0.77606 0.49977 1.00000
  Br7 Br 0.49977 0.22394 0.50023 1.00000
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