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Tl(H2Ru)4

Alexandria ALEX

Alex-ID: agm098939724 · Space group: P1 (#1)

Basic Information

Formula
Tl(H2Ru)4
Alex-ID
agm098939724
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
142.68
ų
Cell a
5.4460
Å
Cell b
5.5299
Å
Cell c
5.5571
Å
α angle
87.72
°
β angle
120.34
°
γ angle
83.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(H2Ru)4
Tl
1.00 · 7.7%
H
8.00 · 61.5%
Ru
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1832
eV/atom
Formation energy
0.1608
eV/atom
Corrected total energy
-63.2978
eV
Raw total energy
-63.2978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8536
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C8_1037_spg1

Decomposition

H8Ru3 TlH3 Ru

Computed at

2025-05-28 04:13:59

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: agm098939724).

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 agm098939724
data_agm098939724
_cell_length_a     5.44604
_cell_length_b     5.52989
_cell_length_c     5.55714
_cell_angle_alpha  87.71722
_cell_angle_beta   120.34437
_cell_angle_gamma  83.71201
_cell_volume       142.67643
_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 0.07247 0.34251 0.05830 1.00000
  H1 H 0.82019 0.73545 0.68298 1.00000
  H2 H 0.38988 0.73140 0.14960 1.00000
  H3 H 0.07564 0.57189 0.58800 1.00000
  H4 H 0.80206 0.74264 0.18151 1.00000
  H5 H 0.39779 0.75882 0.75653 1.00000
  H6 H 0.64402 0.11516 0.34498 1.00000
  H7 H 0.53580 0.14948 0.75502 1.00000
  H8 H 0.22629 0.73154 0.38583 1.00000
  Ru1 Ru 0.02069 0.85211 0.02768 1.00000
  Ru2 Ru 0.49871 0.94992 0.51498 1.00000
  Ru3 Ru 0.49903 0.96113 0.02144 1.00000
  Ru4 Ru 0.01742 0.85796 0.53315 1.00000
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