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Y8Tl6Au

Alexandria ALEX

Alex-ID: agm072139404 · Space group: R-3 (#148)

Basic Information

Formula
Y8Tl6Au
Alex-ID
agm072139404
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
455.55
ų
Cell a
8.0500
Å
Cell b
8.0500
Å
Cell c
8.0500
Å
α angle
71.53
°
β angle
71.53
°
γ angle
71.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8Tl6Au
Y
8.00 · 53.3%
Tl
6.00 · 40.0%
Au
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1571
eV/atom
Formation energy
-0.2921
eV/atom
Corrected total energy
-73.5614
eV
Raw total energy
-73.5614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Y5Tl4Au Y5Tl4 YAu

Computed at

2024-10-08 12:18:37.928496

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: agm072139404).

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 agm072139404
data_agm072139404
_cell_length_a     8.05003
_cell_length_b     8.05003
_cell_length_c     8.05003
_cell_angle_alpha  71.53433
_cell_angle_beta   71.53433
_cell_angle_gamma  71.53433
_cell_volume       455.55120
_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
  Y1 Y 0.30788 0.30788 0.30788 1.00000
  Y2 Y 0.69212 0.69212 0.69212 1.00000
  Y3 Y 0.09904 0.34844 0.83622 1.00000
  Y4 Y 0.83622 0.09904 0.34844 1.00000
  Y5 Y 0.34844 0.83622 0.09904 1.00000
  Y6 Y 0.90096 0.65156 0.16378 1.00000
  Y7 Y 0.16378 0.90096 0.65156 1.00000
  Y8 Y 0.65156 0.16378 0.90096 1.00000
  Tl1 Tl 0.66357 0.45955 0.09499 1.00000
  Tl2 Tl 0.09499 0.66357 0.45955 1.00000
  Tl3 Tl 0.45955 0.09499 0.66357 1.00000
  Tl4 Tl 0.33643 0.54045 0.90501 1.00000
  Tl5 Tl 0.90501 0.33643 0.54045 1.00000
  Tl6 Tl 0.54045 0.90501 0.33643 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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