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CsTlHg4

Alexandria ALEX

Alex-ID: agm005772324 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
CsTlHg4
Alex-ID
agm005772324
Elements
3
Sites
24
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
935.56
ų
Cell a
10.6808
Å
Cell b
10.6809
Å
Cell c
10.6808
Å
α angle
106.09
°
β angle
111.19
°
γ angle
111.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTlHg4
Cs
4.00 · 16.7%
Tl
4.00 · 16.7%
Hg
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0723
eV/atom
Formation energy
-0.0726
eV/atom
Corrected total energy
-20.4085
eV
Raw total energy
-20.4085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
12.0616
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_424_spg139

Decomposition

Tl4Hg3 Cs5Hg19 Tl

Computed at

2023-07-28 05:04:26.973727

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: agm005772324).

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 agm005772324
data_agm005772324
_cell_length_a     10.68085
_cell_length_b     10.68092
_cell_length_c     10.68082
_cell_angle_alpha  106.08786
_cell_angle_beta   111.18871
_cell_angle_gamma  111.18898
_cell_volume       935.55510
_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 0.50000 0.25000 0.75000 1.00000
  Cs2 Cs 0.50000 0.75000 0.25000 1.00000
  Cs3 Cs 1.00000 0.84124 0.84124 1.00000
  Cs4 Cs 0.00000 0.15876 0.15876 1.00000
  Tl1 Tl 0.19860 0.50000 0.69860 1.00000
  Tl2 Tl 0.19860 0.69860 0.50000 1.00000
  Tl3 Tl 0.80140 0.30140 0.50000 1.00000
  Tl4 Tl 0.80140 0.50000 0.30140 1.00000
  Hg1 Hg 0.63703 0.13675 0.13675 1.00000
  Hg2 Hg 0.36296 0.49972 0.49972 1.00000
  Hg3 Hg 0.36297 0.86325 0.86325 1.00000
  Hg4 Hg 1.00000 0.49972 0.13676 1.00000
  Hg5 Hg 1.00000 0.13675 0.49972 1.00000
  Hg6 Hg 0.00000 0.86325 0.50028 1.00000
  Hg7 Hg 0.00000 0.50028 0.86324 1.00000
  Hg8 Hg 0.63704 0.50028 0.50028 1.00000
  Hg9 Hg 0.42628 0.12269 0.30359 1.00000
  Hg10 Hg 0.18090 0.30359 0.87731 1.00000
  Hg11 Hg 0.81910 0.69641 0.12269 1.00000
  Hg12 Hg 0.81910 0.12269 0.69642 1.00000
  Hg13 Hg 0.18090 0.87731 0.30358 1.00000
  Hg14 Hg 0.57372 0.87731 0.69641 1.00000
  Hg15 Hg 0.57372 0.69641 0.87731 1.00000
  Hg16 Hg 0.42628 0.30359 0.12269 1.00000
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