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Tl2H5Pt2

Alexandria ALEX

Alex-ID: agm006407548 · Space group: Ima2 (#46)

Basic Information

Formula
Tl2H5Pt2
Alex-ID
agm006407548
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
222.87
ų
Cell a
8.2568
Å
Cell b
8.2568
Å
Cell c
8.2568
Å
α angle
141.15
°
β angle
140.48
°
γ angle
56.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2H5Pt2
Tl
4.00 · 22.2%
H
10.00 · 55.6%
Pt
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1338
eV/atom
Formation energy
0.0340
eV/atom
Corrected total energy
-65.6018
eV
Raw total energy
-65.6018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3707
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1_spg46

Decomposition

TlH2Pt Tl2H6Pt H3Pt

Computed at

2025-05-27 00:15:21

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: agm006407548).

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 agm006407548
data_agm006407548
_cell_length_a     8.25682
_cell_length_b     8.25682
_cell_length_c     8.25682
_cell_angle_alpha  141.14904
_cell_angle_beta   140.48356
_cell_angle_gamma  56.61773
_cell_volume       222.87422
_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 0.09083 0.61517 0.43658 1.00000
  Tl2 Tl 0.90917 0.34575 0.52434 1.00000
  Tl3 Tl 0.67859 0.11517 0.52434 1.00000
  Tl4 Tl 0.32141 0.84575 0.43658 1.00000
  H1 H 0.72178 0.25948 0.98806 1.00000
  H2 H 0.27822 0.26628 0.53771 1.00000
  H3 H 0.77143 0.75948 0.53771 1.00000
  H4 H 0.22857 0.76628 0.98806 1.00000
  H5 H 0.16227 0.11130 0.02275 1.00000
  H6 H 0.83773 0.86048 0.94903 1.00000
  H7 H 0.58855 0.61130 0.94903 1.00000
  H8 H 0.41145 0.36048 0.02275 1.00000
  H9 H 0.49806 0.98416 0.98223 1.00000
  H10 H 0.50194 0.48416 0.48610 1.00000
  Pt1 Pt 0.00000 0.98495 0.98495 1.00000
  Pt2 Pt 0.50000 0.48495 0.98495 1.00000
  Pt3 Pt 0.29618 0.23533 0.03151 1.00000
  Pt4 Pt 0.70382 0.73533 0.93915 1.00000
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