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Tl2Cd3Hg4

Alexandria ALEX

Alex-ID: agm003334591 · Space group: Cmce (#64)

Basic Information

Formula
Tl2Cd3Hg4
Alex-ID
agm003334591
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
489.20
ų
Cell a
6.3135
Å
Cell b
9.1383
Å
Cell c
9.0477
Å
α angle
90.00
°
β angle
110.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Cd3Hg4
Tl
4.00 · 22.2%
Cd
6.00 · 33.3%
Hg
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
0.0428
eV/atom
Corrected total energy
-17.1235
eV
Raw total energy
-17.1235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0762
eV
DOS at Fermi level
8.1105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

Tl4Cd3Hg4 Hg Cd

Computed at

2022-01-27 02:27:18.314915

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: agm003334591).

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 agm003334591
data_agm003334591
_cell_length_a     6.31352
_cell_length_b     9.13834
_cell_length_c     9.04771
_cell_angle_alpha  90.00000
_cell_angle_beta   110.42014
_cell_angle_gamma  90.00000
_cell_volume       489.20487
_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 0.10595 0.59080 0.21189 1.00000
  Tl2 Tl 0.89405 0.40920 0.78811 1.00000
  Tl3 Tl 0.39405 0.09080 0.78811 1.00000
  Tl4 Tl 0.60595 0.90920 0.21189 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.00000 1.00000
  Cd3 Cd 0.51702 0.75000 0.53404 1.00000
  Cd4 Cd 0.98298 0.25000 0.46596 1.00000
  Cd5 Cd 0.48298 0.25000 0.46596 1.00000
  Cd6 Cd 0.01702 0.75000 0.53404 1.00000
  Hg1 Hg 0.69431 0.75000 0.88863 1.00000
  Hg2 Hg 0.80569 0.25000 0.11137 1.00000
  Hg3 Hg 0.30569 0.25000 0.11137 1.00000
  Hg4 Hg 0.19431 0.75000 0.88863 1.00000
  Hg5 Hg 0.18026 0.97811 0.36052 1.00000
  Hg6 Hg 0.81974 0.02189 0.63948 1.00000
  Hg7 Hg 0.31974 0.47811 0.63948 1.00000
  Hg8 Hg 0.68026 0.52189 0.36052 1.00000
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