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Tl(Cd5Ga)2

Alexandria ALEX

Alex-ID: agm005736799 · Space group: Fmmm (#69)

Basic Information

Formula
Tl(Cd5Ga)2
Alex-ID
agm005736799
Elements
3
Sites
13
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
306.54
ų
Cell a
5.5294
Å
Cell b
8.2076
Å
Cell c
7.6880
Å
α angle
83.04
°
β angle
68.92
°
γ angle
70.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(Cd5Ga)2
Tl
1.00 · 7.7%
Cd
10.00 · 76.9%
Ga
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0568
eV/atom
Formation energy
0.0562
eV/atom
Corrected total energy
-16.9306
eV
Raw total energy
-16.9306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

Tl5Cd2 Cd Ga

Computed at

2023-07-01 07:44:25.318350

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: agm005736799).

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 agm005736799
data_agm005736799
_cell_length_a     5.52943
_cell_length_b     8.20758
_cell_length_c     7.68803
_cell_angle_alpha  83.04239
_cell_angle_beta   68.92361
_cell_angle_gamma  70.31499
_cell_volume       306.53962
_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
  Cd1 Cd 0.35411 0.64355 0.64823 1.00000
  Cd2 Cd 0.64589 0.35645 0.35177 1.00000
  Cd3 Cd 0.99766 0.35645 0.64823 1.00000
  Cd4 Cd 0.00234 0.64355 0.35177 1.00000
  Cd5 Cd 0.00000 0.00000 0.50000 1.00000
  Cd6 Cd 0.50000 0.00000 0.50000 1.00000
  Cd7 Cd 0.28871 0.21524 0.20734 1.00000
  Cd8 Cd 0.71129 0.78476 0.79266 1.00000
  Cd9 Cd 0.50395 0.78476 0.20734 1.00000
  Cd10 Cd 0.49605 0.21524 0.79266 1.00000
  Ga1 Ga 0.00000 0.50000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
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