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Tl4CdAu5

Alexandria ALEX

Alex-ID: agm006124346 · Space group: P1 (#1)

Basic Information

Formula
Tl4CdAu5
Alex-ID
agm006124346
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
241.43
ų
Cell a
5.7915
Å
Cell b
6.4755
Å
Cell c
7.4807
Å
α angle
77.41
°
β angle
68.45
°
γ angle
68.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4CdAu5
Tl
4.00 · 40.0%
Cd
1.00 · 10.0%
Au
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0631
eV/atom
Formation energy
-0.0222
eV/atom
Corrected total energy
-26.9975
eV
Raw total energy
-26.9975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Tl2Au CdAu3

Computed at

2023-10-10 22:31:53

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: agm006124346).

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 agm006124346
data_agm006124346
_cell_length_a     5.79155
_cell_length_b     6.47551
_cell_length_c     7.48070
_cell_angle_alpha  77.41403
_cell_angle_beta   68.44998
_cell_angle_gamma  68.35021
_cell_volume       241.42749
_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 0.73123 0.57199 0.79334 1.00000
  Tl2 Tl 0.46527 0.24955 0.62076 1.00000
  Tl3 Tl 0.48862 0.77361 0.35138 1.00000
  Tl4 Tl 0.14541 0.42061 0.22422 1.00000
  Cd1 Cd 0.16757 0.98836 0.01361 1.00000
  Au1 Au 0.18144 0.67005 0.80561 1.00000
  Au2 Au 0.03521 0.12318 0.61488 1.00000
  Au3 Au 0.91683 0.85892 0.41494 1.00000
  Au4 Au 0.70092 0.32206 0.18969 1.00000
  Au5 Au 0.65720 0.02166 0.97157 1.00000
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