Navigation

HEAS Data Platform · Materials Science Database

TlZn2InH6

Alexandria ALEX

Alex-ID: agm007694451 · Space group: R-3m (#166)

Basic Information

Formula
TlZn2InH6
Alex-ID
agm007694451
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
157.72
ų
Cell a
7.0800
Å
Cell b
7.0800
Å
Cell c
7.0800
Å
α angle
44.37
°
β angle
44.37
°
γ angle
44.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlZn2InH6
Tl
1.00 · 10.0%
Zn
2.00 · 20.0%
In
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2599
eV/atom
Formation energy
0.2189
eV/atom
Corrected total energy
-24.9422
eV
Raw total energy
-24.9422
eV

Electronic Structure

Indirect band gap
0.8293
eV
Direct band gap
1.1084
eV
DOS at Fermi level
-0.0337
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_392_spg2

Decomposition

ZnH2 TlH3 In Zn

Computed at

2024-02-08 18:52:25

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: agm007694451).

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 agm007694451
data_agm007694451
_cell_length_a     7.08000
_cell_length_b     7.08000
_cell_length_c     7.08000
_cell_angle_alpha  44.36534
_cell_angle_beta   44.36534
_cell_angle_gamma  44.36534
_cell_volume       157.72053
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.26738 0.26738 0.26738 1.00000
  Zn2 Zn 0.73262 0.73262 0.73262 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  H1 H 0.91042 0.43359 0.43359 1.00000
  H2 H 0.43359 0.43359 0.91042 1.00000
  H3 H 0.56641 0.08958 0.56641 1.00000
  H4 H 0.08958 0.56641 0.56641 1.00000
  H5 H 0.56641 0.56641 0.08958 1.00000
  H6 H 0.43359 0.91042 0.43359 1.00000
Get direct link