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Cs2ReHgBr6

Alexandria ALEX

Alex-ID: agm004470731 · Space group: Fm-3m (#225)

Basic Information

Formula
Cs2ReHgBr6
Alex-ID
agm004470731
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
397.24
ų
Cell a
8.2483
Å
Cell b
8.2483
Å
Cell c
8.2528
Å
α angle
60.02
°
β angle
60.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ReHgBr6
Cs
2.00 · 20.0%
Re
1.00 · 10.0%
Hg
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0951
eV/atom
Formation energy
-0.8763
eV/atom
Corrected total energy
-33.3224
eV
Raw total energy
-33.3224
eV

Electronic Structure

Indirect band gap
1.0226
eV
Direct band gap
1.0686
eV
DOS at Fermi level
-0.0075
Total magnetisation
3.0865
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

CsHg2Br5 Cs2HgBr4 Cs2ReBr6 Re

Computed at

2023-03-24 11:37:45.054157

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: agm004470731).

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 agm004470731
data_agm004470731
_cell_length_a     8.24826
_cell_length_b     8.24826
_cell_length_c     8.25280
_cell_angle_alpha  60.01818
_cell_angle_beta   60.01818
_cell_angle_gamma  90.00000
_cell_volume       397.23690
_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 0.75000 0.25000 0.50000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  Re1 Re 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.28195 0.28195 0.43609 1.00000
  Br2 Br 0.71805 0.71805 0.56391 1.00000
  Br3 Br 0.28170 0.28170 0.00000 1.00000
  Br4 Br 0.71830 0.71830 0.00000 1.00000
  Br5 Br 0.71830 0.28170 0.00000 1.00000
  Br6 Br 0.28170 0.71830 0.00000 1.00000
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