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Cs2RbMgBr5

Alexandria ALEX

Alex-ID: agm005178058 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Cs2RbMgBr5
Alex-ID
agm005178058
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
363.99
ų
Cell a
5.3776
Å
Cell b
7.9643
Å
Cell c
9.7629
Å
α angle
114.07
°
β angle
105.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2RbMgBr5
Cs
2.00 · 22.2%
Rb
1.00 · 11.1%
Mg
1.00 · 11.1%
Br
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
-1.6610
eV/atom
Corrected total energy
-27.5880
eV
Raw total energy
-27.5880
eV

Electronic Structure

Indirect band gap
3.6721
eV
Direct band gap
3.6721
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

Cs2MgBr4 RbBr

Computed at

2023-01-16 04:46:30.093666

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: agm005178058).

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 agm005178058
data_agm005178058
_cell_length_a     5.37758
_cell_length_b     7.96426
_cell_length_c     9.76293
_cell_angle_alpha  114.07189
_cell_angle_beta   105.98634
_cell_angle_gamma  90.00000
_cell_volume       363.98618
_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
  Cs1 Cs 0.20810 0.20810 0.41620 1.00000
  Cs2 Cs 0.79190 0.79190 0.58380 1.00000
  Rb1 Rb 0.00000 0.50000 0.00000 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.61338 0.86948 0.22676 1.00000
  Br2 Br 0.38662 0.13052 0.77324 1.00000
  Br3 Br 0.38662 0.64272 0.77324 1.00000
  Br4 Br 0.61338 0.35728 0.22676 1.00000
  Br5 Br 0.00000 0.00000 0.00000 1.00000
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