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TlCd3Hg7

Alexandria ALEX

Alex-ID: agm005960441 · Space group: Cm (#8)

Basic Information

Formula
TlCd3Hg7
Alex-ID
agm005960441
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
300.22
ų
Cell a
8.8659
Å
Cell b
8.8659
Å
Cell c
15.2427
Å
α angle
149.73
°
β angle
149.73
°
γ angle
45.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCd3Hg7
Tl
1.00 · 9.1%
Cd
3.00 · 27.3%
Hg
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0797
eV/atom
Formation energy
0.0731
eV/atom
Corrected total energy
-6.8592
eV
Raw total energy
-6.8592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4769
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_217_spg8

Decomposition

Tl4Cd3Hg4 Hg Cd

Computed at

2023-08-11 17:04:50.827002

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: agm005960441).

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 agm005960441
data_agm005960441
_cell_length_a     8.86588
_cell_length_b     8.86588
_cell_length_c     15.24274
_cell_angle_alpha  149.73222
_cell_angle_beta   149.73222
_cell_angle_gamma  45.25164
_cell_volume       300.21928
_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 0.91327 0.91327 0.93041 1.00000
  Cd1 Cd 0.18697 0.65372 0.46351 1.00000
  Cd2 Cd 0.46545 0.46545 0.98280 1.00000
  Cd3 Cd 0.65372 0.18697 0.46351 1.00000
  Hg1 Hg 0.13296 0.13296 0.81222 1.00000
  Hg2 Hg 0.30018 0.76183 0.86588 1.00000
  Hg3 Hg 0.32818 0.86295 0.29805 1.00000
  Hg4 Hg 0.76183 0.30018 0.86588 1.00000
  Hg5 Hg 0.49494 0.49494 0.36061 1.00000
  Hg6 Hg 0.86295 0.32818 0.29805 1.00000
  Hg7 Hg 0.02455 0.02455 0.40908 1.00000
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