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TlH8Ir3

Alexandria ALEX

Alex-ID: agm007199757 · Space group: P-1 (#2)

Basic Information

Formula
TlH8Ir3
Alex-ID
agm007199757
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
130.19
ų
Cell a
4.8486
Å
Cell b
4.7549
Å
Cell c
5.7978
Å
α angle
88.94
°
β angle
100.93
°
γ angle
97.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlH8Ir3
Tl
1.00 · 8.3%
H
8.00 · 66.7%
Ir
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1062
eV/atom
Formation energy
0.0703
eV/atom
Corrected total energy
-54.0233
eV
Raw total energy
-54.0233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1269
eV
DOS at Fermi level
1.5099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_753_spg2

Decomposition

TlH6Ir H2 Ir

Computed at

2025-05-28 03:47:46

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: agm007199757).

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 agm007199757
data_agm007199757
_cell_length_a     4.84864
_cell_length_b     4.75494
_cell_length_c     5.79779
_cell_angle_alpha  88.93785
_cell_angle_beta   100.93329
_cell_angle_gamma  97.25184
_cell_volume       130.18989
_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 0.50000 0.00000 0.50000 1.00000
  H1 H 0.33226 0.46979 0.66514 1.00000
  H2 H 0.09022 0.82272 0.75749 1.00000
  H3 H 0.66774 0.53021 0.33486 1.00000
  H4 H 0.64005 0.78891 0.98127 1.00000
  H5 H 0.35995 0.21109 0.01873 1.00000
  H6 H 0.93376 0.31537 0.79187 1.00000
  H7 H 0.06624 0.68463 0.20813 1.00000
  H8 H 0.90978 0.17728 0.24251 1.00000
  Ir1 Ir 0.23225 0.53379 0.90369 1.00000
  Ir2 Ir 0.76775 0.46621 0.09631 1.00000
  Ir3 Ir 0.00000 0.00000 0.00000 1.00000
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