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CsTlHgBr4

Alexandria ALEX

Alex-ID: agm064347142 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CsTlHgBr4
Alex-ID
agm064347142
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
579.49
ų
Cell a
7.6975
Å
Cell b
7.9727
Å
Cell c
9.8751
Å
α angle
72.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTlHgBr4
Cs
2.00 · 14.3%
Tl
2.00 · 14.3%
Hg
2.00 · 14.3%
Br
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-0.9556
eV/atom
Corrected total energy
-33.9291
eV
Raw total energy
-33.9291
eV

Electronic Structure

Indirect band gap
2.6362
eV
Direct band gap
2.6362
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_512_spg11

Decomposition

CsHg2Br5 Cs2HgBr4 TlBr

Computed at

2024-11-14 05:17:08.274893

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: agm064347142).

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 agm064347142
data_agm064347142
_cell_length_a     7.69746
_cell_length_b     7.97273
_cell_length_c     9.87511
_cell_angle_alpha  72.97924
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       579.48821
_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 0.28581 0.04849 1.00000
  Cs2 Cs 0.25000 0.71419 0.95151 1.00000
  Tl1 Tl 0.75000 0.26222 0.54600 1.00000
  Tl2 Tl 0.25000 0.73778 0.45400 1.00000
  Hg1 Hg 0.75000 0.73810 0.21815 1.00000
  Hg2 Hg 0.25000 0.26190 0.78185 1.00000
  Br1 Br 0.50883 0.50543 0.71235 1.00000
  Br2 Br 0.00883 0.49457 0.28765 1.00000
  Br3 Br 0.49117 0.49457 0.28765 1.00000
  Br4 Br 0.99117 0.50543 0.71235 1.00000
  Br5 Br 0.75000 0.93897 0.38548 1.00000
  Br6 Br 0.25000 0.06103 0.61452 1.00000
  Br7 Br 0.75000 0.87254 0.93961 1.00000
  Br8 Br 0.25000 0.12746 0.06039 1.00000
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