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TlCdGa3

Alexandria ALEX

Alex-ID: agm005772434 · Space group: Imma (#74)

Basic Information

Formula
TlCdGa3
Alex-ID
agm005772434
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
230.39
ų
Cell a
5.3582
Å
Cell b
7.2713
Å
Cell c
7.2713
Å
α angle
64.64
°
β angle
68.38
°
γ angle
68.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCdGa3
Tl
2.00 · 20.0%
Cd
2.00 · 20.0%
Ga
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0609
eV/atom
Formation energy
0.0592
eV/atom
Corrected total energy
-24.1636
eV
Raw total energy
-24.1636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
2.7428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4916_spg74

Decomposition

Tl5Cd2 Cd Ga

Computed at

2023-07-03 21:46:56.948851

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: agm005772434).

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 agm005772434
data_agm005772434
_cell_length_a     5.35820
_cell_length_b     7.27135
_cell_length_c     7.27135
_cell_angle_alpha  64.64327
_cell_angle_beta   68.38016
_cell_angle_gamma  68.38016
_cell_volume       230.39335
_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 0.99906 0.75094 0.25094 1.00000
  Tl2 Tl 0.00094 0.24906 0.74906 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Cd2 Cd 0.50000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.67599 0.82401 1.00000
  Ga2 Ga 0.00000 0.67599 0.82401 1.00000
  Ga3 Ga 1.00000 0.32401 0.17599 1.00000
  Ga4 Ga 0.50000 0.32401 0.17599 1.00000
  Ga5 Ga 0.70465 0.04535 0.54535 1.00000
  Ga6 Ga 0.29535 0.95465 0.45465 1.00000
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