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Tl2H5Ir2

Alexandria ALEX

Alex-ID: agm006423367 · Space group: Ima2 (#46)

Basic Information

Formula
Tl2H5Ir2
Alex-ID
agm006423367
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
231.83
ų
Cell a
7.2970
Å
Cell b
7.2970
Å
Cell c
7.2970
Å
α angle
139.11
°
β angle
85.33
°
γ angle
108.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2H5Ir2
Tl
4.00 · 22.2%
H
10.00 · 55.6%
Ir
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1479
eV/atom
Formation energy
0.1065
eV/atom
Corrected total energy
-75.3889
eV
Raw total energy
-75.3889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7035
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_212_spg46

Decomposition

Tl TlH3 Ir

Computed at

2024-02-28 00:13:16.835223

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: agm006423367).

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 agm006423367
data_agm006423367
_cell_length_a     7.29705
_cell_length_b     7.29705
_cell_length_c     7.29705
_cell_angle_alpha  139.11421
_cell_angle_beta   85.33356
_cell_angle_gamma  108.98611
_cell_volume       231.82707
_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 0.77331 0.43842 0.45014 1.00000
  Tl2 Tl 0.22669 0.67684 0.66512 1.00000
  Tl3 Tl 0.51172 0.67684 0.95014 1.00000
  Tl4 Tl 0.48828 0.43842 0.16512 1.00000
  H1 H 0.76596 0.25041 0.67120 1.00000
  H2 H 0.23404 0.90524 0.48445 1.00000
  H3 H 0.92079 0.90524 0.17120 1.00000
  H4 H 0.07921 0.25041 0.98445 1.00000
  H5 H 0.78312 0.98381 0.88561 1.00000
  H6 H 0.21688 0.10249 0.20069 1.00000
  H7 H 0.40180 0.10249 0.38561 1.00000
  H8 H 0.59820 0.98381 0.70069 1.00000
  H9 H 0.99441 0.58099 0.08658 1.00000
  H10 H 0.00559 0.09217 0.58658 1.00000
  Ir1 Ir 0.00000 0.06647 0.06647 1.00000
  Ir2 Ir 0.50000 0.06647 0.56647 1.00000
  Ir3 Ir 0.85806 0.18384 0.82578 1.00000
  Ir4 Ir 0.14194 0.96772 0.32578 1.00000
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