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Al2TlH8Au

Alexandria ALEX

Alex-ID: agm007209470 · Space group: P-1 (#2)

Basic Information

Formula
Al2TlH8Au
Alex-ID
agm007209470
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
140.64
ų
Cell a
6.8566
Å
Cell b
5.3223
Å
Cell c
4.7262
Å
α angle
82.70
°
β angle
94.53
°
γ angle
124.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2TlH8Au
Al
2.00 · 16.7%
Tl
1.00 · 8.3%
H
8.00 · 66.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1537
eV/atom
Formation energy
0.0220
eV/atom
Corrected total energy
-38.7881
eV
Raw total energy
-38.7881
eV

Electronic Structure

Indirect band gap
0.8781
eV
Direct band gap
1.5981
eV
DOS at Fermi level
-0.0087
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_305_spg12

Decomposition

TlH3 AlH9 AlAu Al2Au

Computed at

2024-01-28 09:06:22.474729

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: agm007209470).

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 agm007209470
data_agm007209470
_cell_length_a     6.85661
_cell_length_b     5.32225
_cell_length_c     4.72621
_cell_angle_alpha  82.70468
_cell_angle_beta   94.53126
_cell_angle_gamma  124.70344
_cell_volume       140.63799
_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 0.53007 0.64676 0.23299 1.00000
  Al2 Al 0.46993 0.35324 0.76701 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  H1 H 0.69396 0.69647 0.55716 1.00000
  H2 H 0.61109 0.42056 0.12102 1.00000
  H3 H 0.30604 0.30353 0.44284 1.00000
  H4 H 0.78700 0.04375 0.07219 1.00000
  H5 H 0.21300 0.95625 0.92781 1.00000
  H6 H 0.42037 0.83572 0.29185 1.00000
  H7 H 0.57963 0.16428 0.70815 1.00000
  H8 H 0.38891 0.57944 0.87898 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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