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TlH12Ir5

Alexandria ALEX

Alex-ID: agm006536069 · Space group: P-1 (#2)

Basic Information

Formula
TlH12Ir5
Alex-ID
agm006536069
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
206.41
ų
Cell a
5.4460
Å
Cell b
5.2963
Å
Cell c
7.2937
Å
α angle
91.68
°
β angle
101.00
°
γ angle
90.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlH12Ir5
Tl
1.00 · 5.6%
H
12.00 · 66.7%
Ir
5.00 · 27.8%

Energy & Stability

Energy above hull
0.0829
eV/atom
Formation energy
0.0590
eV/atom
Corrected total energy
-84.4867
eV
Raw total energy
-84.4866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0698
eV
DOS at Fermi level
6.0062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_275_spg2

Decomposition

TlH6Ir H2 Ir

Computed at

2024-02-26 10:35:09

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: agm006536069).

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 agm006536069
data_agm006536069
_cell_length_a     5.44602
_cell_length_b     5.29634
_cell_length_c     7.29365
_cell_angle_alpha  91.67565
_cell_angle_beta   101.00023
_cell_angle_gamma  90.23425
_cell_volume       206.41405
_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 0.50000 0.00000 1.00000
  H1 H 0.10742 0.21126 0.42418 1.00000
  H2 H 0.89258 0.78874 0.57582 1.00000
  H3 H 0.79419 0.15786 0.12743 1.00000
  H4 H 0.20581 0.84214 0.87257 1.00000
  H5 H 0.55505 0.85222 0.23469 1.00000
  H6 H 0.44495 0.14778 0.76531 1.00000
  H7 H 0.59917 0.20548 0.41727 1.00000
  H8 H 0.40083 0.79452 0.58273 1.00000
  H9 H 0.04746 0.81345 0.20888 1.00000
  H10 H 0.95254 0.18655 0.79112 1.00000
  H11 H 0.74699 0.82361 0.86330 1.00000
  H12 H 0.25301 0.17639 0.13670 1.00000
  Ir1 Ir 0.32940 0.01027 0.34112 1.00000
  Ir2 Ir 0.67060 0.98973 0.65888 1.00000
  Ir3 Ir 0.16387 0.99488 0.66308 1.00000
  Ir4 Ir 0.83613 0.00512 0.33692 1.00000
  Ir5 Ir 0.00000 0.00000 0.00000 1.00000
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