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La(Tl3Au4)2

Alexandria ALEX

Alex-ID: agm072895334 · Space group: P1 (#1)

Basic Information

Formula
La(Tl3Au4)2
Alex-ID
agm072895334
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
377.83
ų
Cell a
5.4676
Å
Cell b
7.7334
Å
Cell c
9.2161
Å
α angle
96.71
°
β angle
85.71
°
γ angle
102.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Tl3Au4)2
La
1.00 · 6.7%
Tl
6.00 · 40.0%
Au
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0706
eV/atom
Formation energy
-0.1653
eV/atom
Corrected total energy
-47.8231
eV
Raw total energy
-47.8231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7095
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_74_spg148

Decomposition

Tl4Au3 Tl2Au La14Au51

Computed at

2024-10-06 18:05:33.750450

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: agm072895334).

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 agm072895334
data_agm072895334
_cell_length_a     5.46763
_cell_length_b     7.73341
_cell_length_c     9.21613
_cell_angle_alpha  96.71219
_cell_angle_beta   85.71473
_cell_angle_gamma  102.15728
_cell_volume       377.83498
_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
  La1 La 0.88277 0.63913 0.87158 1.00000
  Tl1 Tl 0.68444 0.30473 0.55554 1.00000
  Tl2 Tl 0.62769 0.91224 0.27605 1.00000
  Tl3 Tl 0.27063 0.95342 0.58068 1.00000
  Tl4 Tl 0.06741 0.11050 0.04042 1.00000
  Tl5 Tl 0.23074 0.46538 0.39424 1.00000
  Tl6 Tl 0.70573 0.36982 0.19862 1.00000
  Au1 Au 0.77194 0.95739 0.72658 1.00000
  Au2 Au 0.33399 0.49628 0.01540 1.00000
  Au3 Au 0.82649 0.69968 0.48060 1.00000
  Au4 Au 0.40618 0.62451 0.68906 1.00000
  Au5 Au 0.58758 0.23388 0.88643 1.00000
  Au6 Au 0.07849 0.72939 0.20176 1.00000
  Au7 Au 0.42173 0.86451 0.96840 1.00000
  Au8 Au 0.10698 0.29714 0.74643 1.00000
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