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AlTlH6Au

Alexandria ALEX

Alex-ID: agm007665895 · Space group: P1 (#1)

Basic Information

Formula
AlTlH6Au
Alex-ID
agm007665895
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
123.21
ų
Cell a
4.7157
Å
Cell b
5.4982
Å
Cell c
5.1468
Å
α angle
91.68
°
β angle
108.08
°
γ angle
76.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlTlH6Au
Al
1.00 · 11.1%
Tl
1.00 · 11.1%
H
6.00 · 66.7%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2075
eV/atom
Formation energy
0.0937
eV/atom
Corrected total energy
-27.9839
eV
Raw total energy
-27.9839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9176
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

TlH4 AlH9 AlAu H6Au

Computed at

2024-08-14 03:37:43.438487

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: agm007665895).

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 agm007665895
data_agm007665895
_cell_length_a     4.71574
_cell_length_b     5.49824
_cell_length_c     5.14681
_cell_angle_alpha  91.68368
_cell_angle_beta   108.07801
_cell_angle_gamma  76.48010
_cell_volume       123.21022
_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 0.79206 0.58889 0.38890 1.00000
  Tl1 Tl 0.12177 0.03575 0.04615 1.00000
  H1 H 0.09033 0.31651 0.42747 1.00000
  H2 H 0.62136 0.44516 0.07438 1.00000
  H3 H 0.51991 0.61107 0.53001 1.00000
  H4 H 0.82593 0.84927 0.27448 1.00000
  H5 H 0.60239 0.11976 0.74127 1.00000
  H6 H 0.07205 0.64347 0.76803 1.00000
  Au1 Au 0.35417 0.38995 0.74936 1.00000
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