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Tl2ZnCd3

Alexandria ALEX

Alex-ID: agm015042840 · Space group: Cm (#8)

Basic Information

Formula
Tl2ZnCd3
Alex-ID
agm015042840
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
150.41
ų
Cell a
7.2104
Å
Cell b
7.2104
Å
Cell c
8.5788
Å
α angle
44.41
°
β angle
135.59
°
γ angle
149.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2ZnCd3
Tl
2.00 · 33.3%
Zn
1.00 · 16.7%
Cd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0766
eV/atom
Formation energy
0.0737
eV/atom
Corrected total energy
-8.3394
eV
Raw total energy
-8.3394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1624
eV
DOS at Fermi level
1.8401
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1923_spg8

Decomposition

Cd Zn Tl5Cd2

Computed at

2025-04-14 15:17:24

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: agm015042840).

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 agm015042840
data_agm015042840
_cell_length_a     7.21036
_cell_length_b     7.21036
_cell_length_c     8.57879
_cell_angle_alpha  44.40969
_cell_angle_beta   135.59031
_cell_angle_gamma  149.92439
_cell_volume       150.41317
_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 0.40715 0.59285 0.14339 1.00000
  Tl2 Tl 0.59055 0.40945 0.85832 1.00000
  Zn1 Zn 0.86185 0.13815 0.39962 1.00000
  Cd1 Cd 0.13120 0.86880 0.59579 1.00000
  Cd2 Cd 0.15734 0.84266 0.26529 1.00000
  Cd3 Cd 0.85379 0.14621 0.73760 1.00000
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