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TlH6PdPt2

Alexandria ALEX

Alex-ID: agm007886259 · Space group: C2/c (#15)

Basic Information

Formula
TlH6PdPt2
Alex-ID
agm007886259
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
247.34
ų
Cell a
7.3366
Å
Cell b
7.3366
Å
Cell c
4.9590
Å
α angle
90.35
°
β angle
90.35
°
γ angle
67.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlH6PdPt2
Tl
2.00 · 10.0%
H
12.00 · 60.0%
Pd
2.00 · 10.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0691
eV/atom
Formation energy
-0.0473
eV/atom
Corrected total energy
-79.2922
eV
Raw total energy
-79.2922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
3.0638
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1846_spg74

Decomposition

TlH2Pt Tl2H6Pt TlHPd3 H3Pt

Computed at

2024-03-05 18:07:23.970341

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: agm007886259).

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 agm007886259
data_agm007886259
_cell_length_a     7.33658
_cell_length_b     7.33658
_cell_length_c     4.95896
_cell_angle_alpha  90.35090
_cell_angle_beta   90.35090
_cell_angle_gamma  67.92483
_cell_volume       247.34360
_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 0.21367 0.78633 0.25000 1.00000
  Tl2 Tl 0.78633 0.21367 0.75000 1.00000
  H1 H 0.98406 0.42078 0.84440 1.00000
  H2 H 0.57922 0.01594 0.65560 1.00000
  H3 H 0.01594 0.57922 0.15560 1.00000
  H4 H 0.42078 0.98406 0.34440 1.00000
  H5 H 0.28099 0.14841 0.79919 1.00000
  H6 H 0.85159 0.71901 0.70081 1.00000
  H7 H 0.71901 0.85159 0.20081 1.00000
  H8 H 0.14841 0.28099 0.29919 1.00000
  H9 H 0.25573 0.45512 0.67215 1.00000
  H10 H 0.54488 0.74427 0.82785 1.00000
  H11 H 0.74427 0.54488 0.32785 1.00000
  H12 H 0.45512 0.25573 0.17215 1.00000
  Pd1 Pd 0.58050 0.41950 0.25000 1.00000
  Pd2 Pd 0.41950 0.58050 0.75000 1.00000
  Pt1 Pt 0.37271 0.20621 0.50994 1.00000
  Pt2 Pt 0.79379 0.62729 0.99006 1.00000
  Pt3 Pt 0.62729 0.79379 0.49006 1.00000
  Pt4 Pt 0.20621 0.37271 0.00994 1.00000
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