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Tl3Cd7Ag2

Alexandria ALEX

Alex-ID: agm027035530 · Space group: R-3m (#166)

Basic Information

Formula
Tl3Cd7Ag2
Alex-ID
agm027035530
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
299.89
ų
Cell a
10.0209
Å
Cell b
10.0209
Å
Cell c
10.0209
Å
α angle
35.28
°
β angle
35.28
°
γ angle
35.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Cd7Ag2
Tl
3.00 · 25.0%
Cd
7.00 · 58.3%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0596
eV/atom
Formation energy
0.0327
eV/atom
Corrected total energy
-18.8735
eV
Raw total energy
-18.8735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Cd2Ag Tl5Cd2 Cd

Computed at

2025-05-15 08:50:19

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: agm027035530).

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 agm027035530
data_agm027035530
_cell_length_a     10.02085
_cell_length_b     10.02085
_cell_length_c     10.02085
_cell_angle_alpha  35.28135
_cell_angle_beta   35.28135
_cell_angle_gamma  35.28135
_cell_volume       299.88794
_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 0.00000 0.00000 1.00000
  Tl2 Tl 0.14374 0.14374 0.14374 1.00000
  Tl3 Tl 0.85626 0.85626 0.85626 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Cd2 Cd 0.07758 0.58460 0.58460 1.00000
  Cd3 Cd 0.58460 0.58460 0.07758 1.00000
  Cd4 Cd 0.58460 0.07758 0.58460 1.00000
  Cd5 Cd 0.92242 0.41540 0.41540 1.00000
  Cd6 Cd 0.41540 0.92242 0.41540 1.00000
  Cd7 Cd 0.41540 0.41540 0.92242 1.00000
  Ag1 Ag 0.33338 0.33338 0.33338 1.00000
  Ag2 Ag 0.66662 0.66662 0.66662 1.00000
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