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Tl2Cd2Hg3

Alexandria ALEX

Alex-ID: agm011905367 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Tl2Cd2Hg3
Alex-ID
agm011905367
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
191.48
ų
Cell a
13.2923
Å
Cell b
13.2923
Å
Cell c
3.5947
Å
α angle
90.00
°
β angle
90.00
°
γ angle
162.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Cd2Hg3
Tl
2.00 · 28.6%
Cd
2.00 · 28.6%
Hg
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0676
eV/atom
Formation energy
0.0470
eV/atom
Corrected total energy
-7.3338
eV
Raw total energy
-7.3338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0443
eV
DOS at Fermi level
1.9932
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

Tl4Cd3Hg4 Hg Cd

Computed at

2025-06-09 23:22:53

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: agm011905367).

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 agm011905367
data_agm011905367
_cell_length_a     13.29233
_cell_length_b     13.29233
_cell_length_c     3.59468
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  162.45332
_cell_volume       191.48092
_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 0.80458 0.19542 0.50000 1.00000
  Tl2 Tl 0.19542 0.80458 0.50000 1.00000
  Cd1 Cd 0.93811 0.06189 0.50000 1.00000
  Cd2 Cd 0.06189 0.93811 0.50000 1.00000
  Hg1 Hg 0.62456 0.37544 0.00000 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Hg3 Hg 0.37544 0.62456 0.00000 1.00000
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