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Tl2CdHg3

Alexandria ALEX

Alex-ID: agm034791845 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Tl2CdHg3
Alex-ID
agm034791845
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
166.35
ų
Cell a
8.0386
Å
Cell b
8.0386
Å
Cell c
4.1924
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2CdHg3
Tl
2.00 · 33.3%
Cd
1.00 · 16.7%
Hg
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
0.0202
eV/atom
Corrected total energy
-6.6174
eV
Raw total energy
-6.6174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
1.6844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

Tl4Cd3Hg4 Hg Tl4Hg3

Computed at

2025-04-13 15:26:35

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: agm034791845).

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 agm034791845
data_agm034791845
_cell_length_a     8.03855
_cell_length_b     8.03855
_cell_length_c     4.19239
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.11577
_cell_volume       166.35435
_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 0.83499 0.16501 0.00000 1.00000
  Tl2 Tl 0.16501 0.83499 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.34339 0.65661 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  Hg3 Hg 0.65661 0.34339 0.50000 1.00000
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