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Tl2H6PtRh2

Alexandria ALEX

Alex-ID: agm006599697 · Space group: Cm (#8)

Basic Information

Formula
Tl2H6PtRh2
Alex-ID
agm006599697
Elements
4
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
133.15
ų
Cell a
6.5844
Å
Cell b
6.5844
Å
Cell c
5.5028
Å
α angle
51.73
°
β angle
51.73
°
γ angle
49.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2H6PtRh2
Tl
2.00 · 18.2%
H
6.00 · 54.5%
Pt
1.00 · 9.1%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0792
eV/atom
Formation energy
-0.0195
eV/atom
Corrected total energy
-45.1765
eV
Raw total energy
-45.1765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2251
eV
DOS at Fermi level
2.1526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_237_spg12

Decomposition

TlHPt Rh Tl H8Rh3

Computed at

2024-02-28 17:49:56.933300

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: agm006599697).

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 agm006599697
data_agm006599697
_cell_length_a     6.58444
_cell_length_b     6.58444
_cell_length_c     5.50280
_cell_angle_alpha  51.72612
_cell_angle_beta   51.72612
_cell_angle_gamma  49.82186
_cell_volume       133.14721
_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 0.32680 0.32680 0.10936 1.00000
  Tl2 Tl 0.70488 0.70488 0.69976 1.00000
  H1 H 0.10612 0.10612 0.96193 1.00000
  H2 H 0.20371 0.84820 0.64518 1.00000
  H3 H 0.27060 0.68394 0.36072 1.00000
  H4 H 0.68394 0.27060 0.36072 1.00000
  H5 H 0.84820 0.20371 0.64518 1.00000
  H6 H 0.79815 0.79815 0.00528 1.00000
  Pt1 Pt 0.58807 0.58807 0.35407 1.00000
  Rh1 Rh 0.02832 0.02832 0.36321 1.00000
  Rh2 Rh 0.94114 0.94114 0.99452 1.00000
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