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Tl2H4Pb

Alexandria ALEX

Alex-ID: agm071100530 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Tl2H4Pb
Alex-ID
agm071100530
Elements
3
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
429.70
ų
Cell a
7.2394
Å
Cell b
7.0693
Å
Cell c
9.5880
Å
α angle
103.53
°
β angle
101.79
°
γ angle
65.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2H4Pb
Tl
6.00 · 28.6%
H
12.00 · 57.1%
Pb
3.00 · 14.3%

Energy & Stability

Energy above hull
0.2989
eV/atom
Formation energy
0.2521
eV/atom
Corrected total energy
-58.9053
eV
Raw total energy
-58.9053
eV

Electronic Structure

Indirect band gap
0.9896
eV
Direct band gap
1.1217
eV
DOS at Fermi level
-0.0207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_5653_spg1

Decomposition

TlH3 Tl2Pb7 TlPb

Computed at

2024-08-14 05:48:08.227372

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: agm071100530).

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 agm071100530
data_agm071100530
_cell_length_a     7.23943
_cell_length_b     7.06933
_cell_length_c     9.58799
_cell_angle_alpha  103.53306
_cell_angle_beta   101.78818
_cell_angle_gamma  65.12974
_cell_volume       429.69799
_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
  Tl1 Tl 0.03102 0.51661 0.86838 1.00000
  Tl2 Tl 0.08284 0.00604 0.94529 1.00000
  Tl3 Tl 0.19242 0.85328 0.59378 1.00000
  Tl4 Tl 0.88760 0.95022 0.24640 1.00000
  Tl5 Tl 0.58443 0.99682 0.87071 1.00000
  Tl6 Tl 0.42774 0.98797 0.32011 1.00000
  H1 H 0.39177 0.70684 0.92253 1.00000
  H2 H 0.41883 0.65171 0.19643 1.00000
  H3 H 0.76344 0.60727 0.08881 1.00000
  H4 H 0.24308 0.16801 0.86865 1.00000
  H5 H 0.87540 0.10233 0.53238 1.00000
  H6 H 0.97793 0.55850 0.63326 1.00000
  H7 H 0.20031 0.09875 0.15596 1.00000
  H8 H 0.98908 0.71615 0.40294 1.00000
  H9 H 0.20023 0.93502 0.38863 1.00000
  H10 H 0.23903 0.32869 0.44343 1.00000
  H11 H 0.56919 0.14039 0.68542 1.00000
  H12 H 0.79624 0.38762 0.77976 1.00000
  Pb1 Pb 0.56346 0.48699 0.03635 1.00000
  Pb2 Pb 0.94573 0.46634 0.42255 1.00000
  Pb3 Pb 0.62024 0.33446 0.59825 1.00000
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