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BeTl5Au6

Alexandria ALEX

Alex-ID: agm006136182 · Space group: C2/m (#12)

Basic Information

Formula
BeTl5Au6
Alex-ID
agm006136182
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.00
ų
Cell a
7.0294
Å
Cell b
6.9548
Å
Cell c
7.3262
Å
α angle
61.66
°
β angle
78.30
°
γ angle
64.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeTl5Au6
Be
1.00 · 8.3%
Tl
5.00 · 41.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0623
eV/atom
Formation energy
-0.0069
eV/atom
Corrected total energy
-35.3046
eV
Raw total energy
-35.3046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_127_spg12

Decomposition

Tl4Au3 BeAu3 Tl2Au

Computed at

2023-08-19 10:39:40.629730

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: agm006136182).

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 agm006136182
data_agm006136182
_cell_length_a     7.02936
_cell_length_b     6.95476
_cell_length_c     7.32616
_cell_angle_alpha  61.66330
_cell_angle_beta   78.29547
_cell_angle_gamma  64.69755
_cell_volume       284.99798
_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
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.20828 0.58344 1.00000
  Tl2 Tl 0.00000 0.64035 0.71930 1.00000
  Tl3 Tl 1.00000 0.35965 0.28070 1.00000
  Tl4 Tl 0.50000 0.50000 0.00000 1.00000
  Tl5 Tl 0.50000 0.79172 0.41656 1.00000
  Au1 Au 0.73173 0.87615 0.00000 1.00000
  Au2 Au 0.80226 0.03986 0.29191 1.00000
  Au3 Au 0.19774 0.66822 0.29191 1.00000
  Au4 Au 0.19774 0.96014 0.70809 1.00000
  Au5 Au 0.80226 0.33178 0.70809 1.00000
  Au6 Au 0.26827 0.12385 1.00000 1.00000
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