Navigation

HEAS Data Platform · Materials Science Database

Tl2Cd5Hg12

Alexandria ALEX

Alex-ID: agm005648588 · Space group: C2/m (#12)

Basic Information

Formula
Tl2Cd5Hg12
Alex-ID
agm005648588
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
516.34
ų
Cell a
7.3021
Å
Cell b
16.6953
Å
Cell c
16.6953
Å
α angle
24.54
°
β angle
39.31
°
γ angle
39.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Cd5Hg12
Tl
2.00 · 10.5%
Cd
5.00 · 26.3%
Hg
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0777
eV/atom
Formation energy
0.0701
eV/atom
Corrected total energy
-12.3494
eV
Raw total energy
-12.3494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0497
eV
DOS at Fermi level
5.4714
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_305_spg12

Decomposition

Tl4Cd3Hg4 Hg Cd

Computed at

2023-06-23 06:13:11.650388

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: agm005648588).

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 agm005648588
data_agm005648588
_cell_length_a     7.30214
_cell_length_b     16.69528
_cell_length_c     16.69528
_cell_angle_alpha  24.53928
_cell_angle_beta   39.31476
_cell_angle_gamma  39.31476
_cell_volume       516.34215
_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 0.00000 0.23634 0.76366 1.00000
  Tl2 Tl 1.00000 0.76366 0.23634 1.00000
  Cd1 Cd 0.27937 0.16883 0.16883 1.00000
  Cd2 Cd 0.68537 0.32774 0.32774 1.00000
  Cd3 Cd 0.50000 0.00000 0.00000 1.00000
  Cd4 Cd 0.31463 0.67226 0.67226 1.00000
  Cd5 Cd 0.72063 0.83117 0.83117 1.00000
  Hg1 Hg 0.16331 0.87871 0.87871 1.00000
  Hg2 Hg 0.29114 0.49633 0.00769 1.00000
  Hg3 Hg 0.29114 0.00769 0.49633 1.00000
  Hg4 Hg 0.68603 0.62556 0.19062 1.00000
  Hg5 Hg 0.68603 0.19062 0.62556 1.00000
  Hg6 Hg 0.04691 0.40940 0.40940 1.00000
  Hg7 Hg 0.95309 0.59060 0.59060 1.00000
  Hg8 Hg 0.31397 0.37444 0.80938 1.00000
  Hg9 Hg 0.31397 0.80938 0.37444 1.00000
  Hg10 Hg 0.70886 0.50367 0.99231 1.00000
  Hg11 Hg 0.70886 0.99231 0.50367 1.00000
  Hg12 Hg 0.83669 0.12129 0.12129 1.00000
Get direct link