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Al2TlH8Pb

Alexandria ALEX

Alex-ID: agm007616282 · Space group: P1 (#1)

Basic Information

Formula
Al2TlH8Pb
Alex-ID
agm007616282
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
158.89
ų
Cell a
4.5494
Å
Cell b
5.9313
Å
Cell c
6.0497
Å
α angle
81.00
°
β angle
80.76
°
γ angle
85.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2TlH8Pb
Al
2.00 · 16.7%
Tl
1.00 · 8.3%
H
8.00 · 66.7%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1825
eV/atom
Formation energy
0.0888
eV/atom
Corrected total energy
-38.4182
eV
Raw total energy
-38.4182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6474
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_64_spg1

Decomposition

Tl2Pb7 TlPb TlH3 AlH3

Computed at

2025-05-27 06:41:02

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: agm007616282).

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 agm007616282
data_agm007616282
_cell_length_a     4.54938
_cell_length_b     5.93127
_cell_length_c     6.04965
_cell_angle_alpha  81.00472
_cell_angle_beta   80.75617
_cell_angle_gamma  85.44831
_cell_volume       158.89363
_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 0.52869 0.83908 0.22141 1.00000
  Al2 Al 0.47609 0.22121 0.87634 1.00000
  Tl1 Tl 0.02823 0.79176 0.68812 1.00000
  H1 H 0.72884 0.64328 0.09472 1.00000
  H2 H 0.43420 0.94714 0.88579 1.00000
  H3 H 0.23167 0.37993 0.01819 1.00000
  H4 H 0.59091 0.78916 0.49049 1.00000
  H5 H 0.38203 0.29577 0.59543 1.00000
  H6 H 0.16523 0.81337 0.25447 1.00000
  H7 H 0.81101 0.32664 0.79392 1.00000
  H8 H 0.63216 0.11085 0.15171 1.00000
  Pb1 Pb 0.99093 0.34179 0.42940 1.00000
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