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CsRbMgBr4

Alexandria ALEX

Alex-ID: agm061759282 · Space group: I4mm (#107)

Basic Information

Formula
CsRbMgBr4
Alex-ID
agm061759282
Elements
4
Sites
7
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
260.37
ų
Cell a
9.5789
Å
Cell b
9.5789
Å
Cell c
9.5789
Å
α angle
146.95
°
β angle
146.95
°
γ angle
47.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRbMgBr4
Cs
1.00 · 14.3%
Rb
1.00 · 14.3%
Mg
1.00 · 14.3%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-1.6509
eV/atom
Corrected total energy
-21.6662
eV
Raw total energy
-21.6662
eV

Electronic Structure

Indirect band gap
3.6274
eV
Direct band gap
3.8485
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_88_spg107

Decomposition

RbBr CsMgBr3

Computed at

2025-05-05 09:14:21

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: agm061759282).

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 agm061759282
data_agm061759282
_cell_length_a     9.57886
_cell_length_b     9.57886
_cell_length_c     9.57886
_cell_angle_alpha  146.95188
_cell_angle_beta   146.95188
_cell_angle_gamma  47.43504
_cell_volume       260.37098
_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 0.35697 0.35697 0.00000 1.00000
  Rb1 Rb 0.63941 0.63941 0.00000 1.00000
  Mg1 Mg 0.00010 0.00010 0.00000 1.00000
  Br1 Br 0.50270 0.00270 0.50000 1.00000
  Br2 Br 0.00270 0.50270 0.50000 1.00000
  Br3 Br 0.84677 0.84677 0.00000 1.00000
  Br4 Br 0.15241 0.15241 0.00000 1.00000
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