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Al3Tl(H4Au)2

Alexandria ALEX

Alex-ID: agm006839773 · Space group: R3m (#160)

Basic Information

Formula
Al3Tl(H4Au)2
Alex-ID
agm006839773
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
171.53
ų
Cell a
7.8107
Å
Cell b
7.8107
Å
Cell c
7.8107
Å
α angle
39.24
°
β angle
39.24
°
γ angle
39.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Tl(H4Au)2
Al
3.00 · 21.4%
Tl
1.00 · 7.1%
H
8.00 · 57.1%
Au
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2885
eV/atom
Formation energy
0.1198
eV/atom
Corrected total energy
-44.3988
eV
Raw total energy
-44.3988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2123
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_249_spg160

Decomposition

TlH3 AlH9 AlAu Al2Au

Computed at

2024-01-28 09:36:25.385892

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: agm006839773).

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 agm006839773
data_agm006839773
_cell_length_a     7.81068
_cell_length_b     7.81068
_cell_length_c     7.81068
_cell_angle_alpha  39.23745
_cell_angle_beta   39.23745
_cell_angle_gamma  39.23745
_cell_volume       171.53133
_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
  Al1 Al 0.50247 0.50247 0.00046 1.00000
  Al2 Al 0.00046 0.50247 0.50247 1.00000
  Al3 Al 0.50247 0.00046 0.50247 1.00000
  Tl1 Tl 0.16172 0.16172 0.16172 1.00000
  H1 H 0.71947 0.71947 0.71947 1.00000
  H2 H 0.28524 0.28524 0.28524 1.00000
  H3 H 0.77848 0.31949 0.77848 1.00000
  H4 H 0.31949 0.77848 0.77848 1.00000
  H5 H 0.77848 0.77848 0.31949 1.00000
  H6 H 0.22237 0.22237 0.68534 1.00000
  H7 H 0.68534 0.22237 0.22237 1.00000
  H8 H 0.22237 0.68534 0.22237 1.00000
  Au1 Au 0.82819 0.82819 0.82819 1.00000
  Au2 Au 0.50079 0.50079 0.50079 1.00000
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