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Tl2ZnH6

Alexandria ALEX

Alex-ID: agm005669538 · Space group: P-31m (#162)

Basic Information

Formula
Tl2ZnH6
Alex-ID
agm005669538
Elements
3
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
112.29
ų
Cell a
4.2242
Å
Cell b
5.5356
Å
Cell c
5.5389
Å
α angle
119.89
°
β angle
90.02
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2ZnH6
Tl
2.00 · 22.2%
Zn
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.4478
eV/atom
Formation energy
0.3981
eV/atom
Corrected total energy
-21.8661
eV
Raw total energy
-21.8661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0224
eV
DOS at Fermi level
0.6149
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4_spg162

Decomposition

Zn TlH3

Computed at

2023-07-12 19:25:38.506207

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: agm005669538).

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 agm005669538
data_agm005669538
_cell_length_a     4.22416
_cell_length_b     5.53556
_cell_length_c     5.53892
_cell_angle_alpha  119.89360
_cell_angle_beta   90.01647
_cell_angle_gamma  90.05345
_cell_volume       112.28516
_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 0.49999 0.33329 0.66684 1.00000
  Tl2 Tl 0.50001 0.66671 0.33315 1.00000
  Zn1 Zn 0.00000 1.00000 0.99999 1.00000
  H1 H 0.78072 0.00004 0.73012 1.00000
  H2 H 0.78060 0.72964 0.00002 1.00000
  H3 H 0.78105 0.26891 0.26889 1.00000
  H4 H 0.21940 0.27035 0.99996 1.00000
  H5 H 0.21927 0.99996 0.26988 1.00000
  H6 H 0.21896 0.73109 0.73110 1.00000
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