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Cs2Mg(BrCl)2

Alexandria ALEX

Alex-ID: agm024785727 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2Mg(BrCl)2
Alex-ID
agm024785727
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
254.15
ų
Cell a
9.3401
Å
Cell b
9.3401
Å
Cell c
9.3401
Å
α angle
145.96
°
β angle
145.96
°
γ angle
48.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Mg(BrCl)2
Cs
2.00 · 28.6%
Mg
1.00 · 14.3%
Br
2.00 · 28.6%
Cl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-1.9620
eV/atom
Corrected total energy
-22.8947
eV
Raw total energy
-22.8947
eV

Electronic Structure

Indirect band gap
3.9570
eV
Direct band gap
4.2904
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Cs3MgBr5 CsMgCl3 CsBr

Computed at

2025-05-19 12:34:59

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: agm024785727).

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 agm024785727
data_agm024785727
_cell_length_a     9.34012
_cell_length_b     9.34012
_cell_length_c     9.34012
_cell_angle_alpha  145.96337
_cell_angle_beta   145.96337
_cell_angle_gamma  48.90117
_cell_volume       254.14931
_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 0.35316 0.35316 0.00000 1.00000
  Cs2 Cs 0.64684 0.64684 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.50000 0.00000 0.50000 1.00000
  Br2 Br 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.14666 0.14666 0.00000 1.00000
  Cl2 Cl 0.85334 0.85334 0.00000 1.00000
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