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TlH7(IrPt)2

Alexandria ALEX

Alex-ID: agm006491998 · Space group: Cm (#8)

Basic Information

Formula
TlH7(IrPt)2
Alex-ID
agm006491998
Elements
4
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
125.78
ų
Cell a
3.3626
Å
Cell b
5.9610
Å
Cell c
7.1764
Å
α angle
115.16
°
β angle
103.51
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlH7(IrPt)2
Tl
1.00 · 8.3%
H
7.00 · 58.3%
Ir
2.00 · 16.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1798
eV/atom
Formation energy
0.1115
eV/atom
Corrected total energy
-53.6048
eV
Raw total energy
-53.6048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0348
eV
DOS at Fermi level
5.1653
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_351_spg5

Decomposition

TlH6Ir TlHPt H3Pt Ir

Computed at

2024-03-04 01:27:30.529415

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: agm006491998).

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 agm006491998
data_agm006491998
_cell_length_a     3.36264
_cell_length_b     5.96104
_cell_length_c     7.17642
_cell_angle_alpha  115.16304
_cell_angle_beta   103.51404
_cell_angle_gamma  90.00725
_cell_volume       125.78250
_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 0.62759 0.31254 0.44383 1.00000
  H1 H 0.94735 0.28283 0.08644 1.00000
  H2 H 0.39663 0.00712 0.98665 1.00000
  H3 H 0.73680 0.83214 0.66171 1.00000
  H4 H 0.27600 0.65512 0.73740 1.00000
  H5 H 0.92873 0.82349 0.04891 1.00000
  H6 H 0.55506 0.67879 0.29801 1.00000
  H7 H 0.13739 0.92165 0.46190 1.00000
  Ir1 Ir 0.04257 0.58355 0.27346 1.00000
  Ir2 Ir 0.25639 0.91690 0.70138 1.00000
  Pt1 Pt 0.82476 0.30866 0.84040 1.00000
  Pt2 Pt 0.41559 0.73761 0.02263 1.00000
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