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Tl4Cd2Hg2Pb

Alexandria ALEX

Alex-ID: agm004559062 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Tl4Cd2Hg2Pb
Alex-ID
agm004559062
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
265.64
ų
Cell a
6.4333
Å
Cell b
8.2455
Å
Cell c
9.1441
Å
α angle
131.11
°
β angle
131.45
°
γ angle
72.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4Cd2Hg2Pb
Tl
4.00 · 44.4%
Cd
2.00 · 22.2%
Hg
2.00 · 22.2%
Pb
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0758
eV/atom
Formation energy
0.0545
eV/atom
Corrected total energy
-15.2518
eV
Raw total energy
-15.2518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1313
eV
DOS at Fermi level
3.5805
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_218_spg2

Decomposition

Tl5Cd2 Tl4Cd3Hg4 Cd TlPb

Computed at

2022-06-19 12:08:37.757428

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: agm004559062).

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 agm004559062
data_agm004559062
_cell_length_a     6.43332
_cell_length_b     8.24552
_cell_length_c     9.14411
_cell_angle_alpha  131.10999
_cell_angle_beta   131.44654
_cell_angle_gamma  72.71075
_cell_volume       265.63796
_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 0.46264 0.72750 0.89261 1.00000
  Tl2 Tl 0.84743 0.86251 0.49944 1.00000
  Tl3 Tl 0.53736 0.27250 0.10739 1.00000
  Tl4 Tl 0.15257 0.13749 0.50056 1.00000
  Cd1 Cd 0.81733 0.38515 0.97740 1.00000
  Cd2 Cd 0.18267 0.61485 0.02260 1.00000
  Hg1 Hg 0.37732 0.70003 0.48819 1.00000
  Hg2 Hg 0.62268 0.29997 0.51181 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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