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Tl2CuH6Ru

Alexandria ALEX

Alex-ID: agm007441209 · Space group: P-1 (#2)

Basic Information

Formula
Tl2CuH6Ru
Alex-ID
agm007441209
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
130.58
ų
Cell a
5.1827
Å
Cell b
5.1080
Å
Cell c
5.4368
Å
α angle
108.50
°
β angle
104.62
°
γ angle
77.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2CuH6Ru
Tl
2.00 · 20.0%
Cu
1.00 · 10.0%
H
6.00 · 60.0%
Ru
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1169
eV/atom
Formation energy
0.0722
eV/atom
Corrected total energy
-36.8845
eV
Raw total energy
-36.8845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_763_spg2

Decomposition

TlH3 Ru Cu

Computed at

2025-05-27 18:36:40

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: agm007441209).

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 agm007441209
data_agm007441209
_cell_length_a     5.18270
_cell_length_b     5.10797
_cell_length_c     5.43677
_cell_angle_alpha  108.50082
_cell_angle_beta   104.61691
_cell_angle_gamma  77.44172
_cell_volume       130.58418
_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 0.76842 0.33567 0.62688 1.00000
  Tl2 Tl 0.23158 0.66433 0.37312 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  H1 H 0.19886 0.19486 0.93212 1.00000
  H2 H 0.07162 0.21981 0.31424 1.00000
  H3 H 0.30298 0.77084 0.97951 1.00000
  H4 H 0.92838 0.78019 0.68576 1.00000
  H5 H 0.69702 0.22916 0.02049 1.00000
  H6 H 0.80114 0.80514 0.06788 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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