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Tl3Cd3Hg5

Alexandria ALEX

Alex-ID: agm005679990 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Tl3Cd3Hg5
Alex-ID
agm005679990
Elements
3
Sites
11
Space group
Pm (#6)
Crystal system
monoclinic
Volume
307.12
ų
Cell a
3.3615
Å
Cell b
11.2160
Å
Cell c
9.9836
Å
α angle
125.32
°
β angle
90.02
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Cd3Hg5
Tl
3.00 · 27.3%
Cd
3.00 · 27.3%
Hg
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0753
eV/atom
Formation energy
0.0557
eV/atom
Corrected total energy
-11.0618
eV
Raw total energy
-11.0618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_78_spg6

Decomposition

Tl4Cd3Hg4 Hg Cd

Computed at

2023-06-23 01:11:41.017362

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: agm005679990).

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 agm005679990
data_agm005679990
_cell_length_a     3.36154
_cell_length_b     11.21596
_cell_length_c     9.98360
_cell_angle_alpha  125.32267
_cell_angle_beta   90.02066
_cell_angle_gamma  90.02110
_cell_volume       307.11654
_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 0.27252 0.80127 0.96046 1.00000
  Tl2 Tl 0.77315 0.01950 0.87360 1.00000
  Tl3 Tl 0.27078 0.21410 0.25966 1.00000
  Cd1 Cd 0.77280 0.54023 0.93614 1.00000
  Cd2 Cd 0.77175 0.47604 0.58540 1.00000
  Cd3 Cd 0.27540 0.97996 0.57723 1.00000
  Hg1 Hg 0.27125 0.68181 0.25516 1.00000
  Hg2 Hg 0.26951 0.27432 0.64973 1.00000
  Hg3 Hg 0.27872 0.33739 0.02508 1.00000
  Hg4 Hg 0.27165 0.69276 0.56546 1.00000
  Hg5 Hg 0.77246 0.98263 0.31208 1.00000
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