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Cs2Hg3Br7

Alexandria ALEX

Alex-ID: agm101190818 · Space group: P1 (#1)

Basic Information

Formula
Cs2Hg3Br7
Alex-ID
agm101190818
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
549.51
ų
Cell a
8.4158
Å
Cell b
7.9187
Å
Cell c
11.4197
Å
α angle
57.35
°
β angle
64.03
°
γ angle
62.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Hg3Br7
Cs
2.00 · 16.7%
Hg
3.00 · 25.0%
Br
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0675
eV/atom
Formation energy
-0.8351
eV/atom
Corrected total energy
-24.5270
eV
Raw total energy
-24.5270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_746_spg1

Decomposition

CsHg2Br5 Cs2HgBr4 HgBr

Computed at

2025-05-18 13:29:24

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: agm101190818).

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 agm101190818
data_agm101190818
_cell_length_a     8.41583
_cell_length_b     7.91871
_cell_length_c     11.41965
_cell_angle_alpha  57.35104
_cell_angle_beta   64.02953
_cell_angle_gamma  62.38804
_cell_volume       549.50915
_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 0.65032 0.37410 0.82422 1.00000
  Cs2 Cs 0.86632 0.42336 0.15460 1.00000
  Hg1 Hg 0.19505 0.86421 0.06378 1.00000
  Hg2 Hg 0.43555 0.14228 0.65388 1.00000
  Hg3 Hg 0.42846 0.98748 0.30632 1.00000
  Br1 Br 0.61526 0.41365 0.50315 1.00000
  Br2 Br 0.59205 0.85205 0.89095 1.00000
  Br3 Br 0.11478 0.29561 0.83862 1.00000
  Br4 Br 0.34285 0.91586 0.60824 1.00000
  Br5 Br 0.15902 0.87480 0.32702 1.00000
  Br6 Br 0.30760 0.42847 0.15589 1.00000
  Br7 Br 0.79274 0.92813 0.17333 1.00000
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