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Tl3Cd3Hg4

Alexandria ALEX

Alex-ID: agm005686336 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Tl3Cd3Hg4
Alex-ID
agm005686336
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
281.64
ų
Cell a
4.5303
Å
Cell b
7.8878
Å
Cell c
7.8878
Å
α angle
87.68
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Cd3Hg4
Tl
3.00 · 30.0%
Cd
3.00 · 30.0%
Hg
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0803
eV/atom
Formation energy
0.0587
eV/atom
Corrected total energy
-10.7261
eV
Raw total energy
-10.7261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5525
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_23_spg38

Decomposition

Tl4Cd3Hg4 Hg Cd

Computed at

2023-06-29 08:16:53.359642

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: agm005686336).

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 agm005686336
data_agm005686336
_cell_length_a     4.53032
_cell_length_b     7.88785
_cell_length_c     7.88785
_cell_angle_alpha  87.67647
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       281.63651
_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 0.50000 0.84097 0.15903 1.00000
  Tl2 Tl 0.50000 0.31974 0.35507 1.00000
  Tl3 Tl 0.50000 0.64493 0.68026 1.00000
  Cd1 Cd 0.00000 0.52921 0.00311 1.00000
  Cd2 Cd 0.00000 0.99689 0.47079 1.00000
  Cd3 Cd 0.50000 0.15701 0.84299 1.00000
  Hg1 Hg 0.00000 0.62882 0.37118 1.00000
  Hg2 Hg 0.00000 0.33438 0.66562 1.00000
  Hg3 Hg 0.00000 0.88565 0.83759 1.00000
  Hg4 Hg 0.00000 0.16241 0.11435 1.00000
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