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Al5TlH11

Alexandria ALEX

Alex-ID: agm006540462 · Space group: C2/m (#12)

Basic Information

Formula
Al5TlH11
Alex-ID
agm006540462
Elements
3
Sites
17
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
209.07
ų
Cell a
6.0536
Å
Cell b
6.0536
Å
Cell c
8.2125
Å
α angle
57.23
°
β angle
57.23
°
γ angle
80.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5TlH11
Al
5.00 · 29.4%
Tl
1.00 · 5.9%
H
11.00 · 64.7%

Energy & Stability

Energy above hull
0.2196
eV/atom
Formation energy
0.1166
eV/atom
Corrected total energy
-54.7481
eV
Raw total energy
-54.7481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4536
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C11_93_spg12

Decomposition

Al Tl AlH3

Computed at

2024-01-25 20:24:19.810863

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: agm006540462).

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 agm006540462
data_agm006540462
_cell_length_a     6.05362
_cell_length_b     6.05362
_cell_length_c     8.21250
_cell_angle_alpha  57.23227
_cell_angle_beta   57.23227
_cell_angle_gamma  80.72136
_cell_volume       209.07270
_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 0.61599 0.01628 0.59925 1.00000
  Al2 Al 0.38401 0.98372 0.40075 1.00000
  Al3 Al 0.98372 0.38401 0.40075 1.00000
  Al4 Al 0.01628 0.61599 0.59925 1.00000
  Al5 Al 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  H1 H 0.35747 0.35747 0.31013 1.00000
  H2 H 0.64253 0.64253 0.68987 1.00000
  H3 H 0.29680 0.93803 0.66816 1.00000
  H4 H 0.70320 0.06197 0.33184 1.00000
  H5 H 0.06197 0.70320 0.33184 1.00000
  H6 H 0.93803 0.29680 0.66816 1.00000
  H7 H 0.00000 0.00000 0.50000 1.00000
  H8 H 0.47541 0.15852 0.10597 1.00000
  H9 H 0.52459 0.84148 0.89403 1.00000
  H10 H 0.84148 0.52459 0.89403 1.00000
  H11 H 0.15852 0.47541 0.10597 1.00000
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