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Tl2Zn3H8

Alexandria ALEX

Alex-ID: agm006409535 · Space group: P1 (#1)

Basic Information

Formula
Tl2Zn3H8
Alex-ID
agm006409535
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
207.73
ų
Cell a
5.1446
Å
Cell b
6.6609
Å
Cell c
10.2760
Å
α angle
106.46
°
β angle
141.82
°
γ angle
80.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Zn3H8
H
8.00 · 61.5%
Tl
2.00 · 15.4%
Zn
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1287
eV/atom
Formation energy
0.0847
eV/atom
Corrected total energy
-33.3844
eV
Raw total energy
-33.3844
eV

Electronic Structure

Indirect band gap
2.5471
eV
Direct band gap
2.9210
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_999_spg1

Decomposition

ZnH2 Zn TlH3

Computed at

2023-12-25 11:35:36

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: agm006409535).

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 agm006409535
data_agm006409535
_cell_length_a     5.14459
_cell_length_b     6.66089
_cell_length_c     10.27599
_cell_angle_alpha  106.45602
_cell_angle_beta   141.81824
_cell_angle_gamma  80.55917
_cell_volume       207.73352
_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
  H1 H 0.38494 0.50841 0.15883 1.00000
  H2 H 0.68698 0.58155 0.98734 1.00000
  H3 H 0.24784 0.82820 0.56997 1.00000
  H4 H 0.43652 0.99683 0.91995 1.00000
  H5 H 0.36297 0.89333 0.35302 1.00000
  H6 H 0.17939 0.32224 0.27865 1.00000
  H7 H 0.03989 0.83765 0.96430 1.00000
  H8 H 0.74526 0.18989 0.84015 1.00000
  Tl1 Tl 0.85609 0.65350 0.62249 1.00000
  Tl2 Tl 0.87238 0.11955 0.29468 1.00000
  Zn1 Zn 0.57424 0.96693 0.81658 1.00000
  Zn2 Zn 0.97952 0.36677 0.06765 1.00000
  Zn3 Zn 0.13381 0.73515 0.12639 1.00000
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