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Tl2Cd5Hg4

Alexandria ALEX

Alex-ID: agm005652336 · Space group: P-1 (#2)

Basic Information

Formula
Tl2Cd5Hg4
Alex-ID
agm005652336
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
284.19
ų
Cell a
5.2969
Å
Cell b
7.9484
Å
Cell c
7.3045
Å
α angle
73.26
°
β angle
95.64
°
γ angle
78.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Cd5Hg4
Tl
2.00 · 18.2%
Cd
5.00 · 45.5%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0569
eV/atom
Formation energy
0.0438
eV/atom
Corrected total energy
-10.3128
eV
Raw total energy
-10.3128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0411
eV
DOS at Fermi level
2.5617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_719_spg2

Decomposition

Tl4Cd3Hg4 Hg Cd

Computed at

2023-06-21 13:06:36.889500

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: agm005652336).

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 agm005652336
data_agm005652336
_cell_length_a     5.29692
_cell_length_b     7.94843
_cell_length_c     7.30450
_cell_angle_alpha  73.25694
_cell_angle_beta   95.64462
_cell_angle_gamma  78.20327
_cell_volume       284.19255
_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
  Tl1 Tl 0.12154 0.61858 0.31237 1.00000
  Tl2 Tl 0.87846 0.38142 0.68763 1.00000
  Cd1 Cd 0.73888 0.07317 0.05134 1.00000
  Cd2 Cd 0.26112 0.92683 0.94866 1.00000
  Cd3 Cd 0.00000 0.00000 0.50000 1.00000
  Cd4 Cd 0.21052 0.24371 0.14557 1.00000
  Cd5 Cd 0.78948 0.75629 0.85443 1.00000
  Hg1 Hg 0.44853 0.17353 0.59726 1.00000
  Hg2 Hg 0.55147 0.82647 0.40274 1.00000
  Hg3 Hg 0.66944 0.41908 0.21067 1.00000
  Hg4 Hg 0.33056 0.58092 0.78933 1.00000
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