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Tl2H7Ru2

Alexandria ALEX

Alex-ID: agm006345372 · Space group: C2/m (#12)

Basic Information

Formula
Tl2H7Ru2
Alex-ID
agm006345372
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
119.18
ų
Cell a
4.1269
Å
Cell b
4.1269
Å
Cell c
7.1874
Å
α angle
80.80
°
β angle
80.80
°
γ angle
90.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2H7Ru2
Tl
2.00 · 18.2%
H
7.00 · 63.6%
Ru
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1805
eV/atom
Formation energy
0.1386
eV/atom
Corrected total energy
-44.4374
eV
Raw total energy
-44.4374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6603
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_630_spg12

Decomposition

H8Ru3 TlH3 Ru

Computed at

2024-02-24 21:14:32

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: agm006345372).

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 agm006345372
data_agm006345372
_cell_length_a     4.12694
_cell_length_b     4.12694
_cell_length_c     7.18739
_cell_angle_alpha  80.80405
_cell_angle_beta   80.80405
_cell_angle_gamma  90.86871
_cell_volume       119.18223
_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 0.16454 0.16454 0.65288 1.00000
  Tl2 Tl 0.83546 0.83546 0.34712 1.00000
  H1 H 0.40961 0.01237 0.13774 1.00000
  H2 H 0.98763 0.59039 0.86226 1.00000
  H3 H 0.59039 0.98763 0.86226 1.00000
  H4 H 0.01237 0.40961 0.13774 1.00000
  H5 H 0.50000 0.50000 0.50000 1.00000
  H6 H 0.52645 0.52645 0.85974 1.00000
  H7 H 0.47355 0.47355 0.14026 1.00000
  Ru1 Ru 0.25177 0.74823 0.00000 1.00000
  Ru2 Ru 0.74823 0.25177 0.00000 1.00000
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