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Tl10CdHg4

Alexandria ALEX

Alex-ID: agm005999036 · Space group: I4/m (#87)

Basic Information

Formula
Tl10CdHg4
Alex-ID
agm005999036
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
489.21
ų
Cell a
7.4187
Å
Cell b
8.9276
Å
Cell c
8.9276
Å
α angle
80.06
°
β angle
65.45
°
γ angle
65.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl10CdHg4
Tl
10.00 · 66.7%
Cd
1.00 · 6.7%
Hg
4.00 · 26.7%

Energy & Stability

Energy above hull
0.0783
eV/atom
Formation energy
0.0700
eV/atom
Corrected total energy
-24.9798
eV
Raw total energy
-24.9798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Tl4Cd3Hg4 Tl Tl4Hg3

Computed at

2023-08-08 03:29:07.941707

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: agm005999036).

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 agm005999036
data_agm005999036
_cell_length_a     7.41869
_cell_length_b     8.92758
_cell_length_c     8.92758
_cell_angle_alpha  80.05898
_cell_angle_beta   65.44964
_cell_angle_gamma  65.44964
_cell_volume       489.20692
_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 0.25000 0.50000 0.50000 1.00000
  Tl2 Tl 0.65118 0.29912 0.90041 1.00000
  Tl3 Tl 0.04971 0.09959 0.29912 1.00000
  Tl4 Tl 0.44841 0.90041 0.70088 1.00000
  Tl5 Tl 0.85070 0.70088 0.09959 1.00000
  Tl6 Tl 0.34882 0.70088 0.09959 1.00000
  Tl7 Tl 0.75000 0.50000 0.50000 1.00000
  Tl8 Tl 0.14930 0.29912 0.90041 1.00000
  Tl9 Tl 0.55159 0.09959 0.29912 1.00000
  Tl10 Tl 0.95029 0.90041 0.70088 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.40018 0.79994 0.39969 1.00000
  Hg2 Hg 0.79987 0.60031 0.79994 1.00000
  Hg3 Hg 0.20013 0.39969 0.20006 1.00000
  Hg4 Hg 0.59982 0.20006 0.60031 1.00000
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