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TlNi(H4Ru)2

Alexandria ALEX

Alex-ID: agm007476876 · Space group: C2/m (#12)

Basic Information

Formula
TlNi(H4Ru)2
Alex-ID
agm007476876
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
108.77
ų
Cell a
2.9162
Å
Cell b
7.0039
Å
Cell c
5.8515
Å
α angle
109.33
°
β angle
104.43
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlNi(H4Ru)2
Tl
1.00 · 8.3%
Ni
1.00 · 8.3%
H
8.00 · 66.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1008
eV/atom
Formation energy
0.0547
eV/atom
Corrected total energy
-51.9631
eV
Raw total energy
-51.9631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_532_spg2

Decomposition

NiH4 TlH3 Ru H8Ru3

Computed at

2024-03-05 23:36:44.047648

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: agm007476876).

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 agm007476876
data_agm007476876
_cell_length_a     2.91621
_cell_length_b     7.00391
_cell_length_c     5.85150
_cell_angle_alpha  109.33323
_cell_angle_beta   104.42587
_cell_angle_gamma  90.04118
_cell_volume       108.76723
_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 0.00010 0.99978 0.00021 1.00000
  Ni1 Ni 0.99993 0.50023 0.99988 1.00000
  H1 H 0.43690 0.35026 0.87318 1.00000
  H2 H 0.14500 0.46281 0.28881 1.00000
  H3 H 0.56307 0.65003 0.12677 1.00000
  H4 H 0.85484 0.53713 0.71088 1.00000
  H5 H 0.71310 0.86999 0.42376 1.00000
  H6 H 0.28716 0.13008 0.57675 1.00000
  H7 H 0.27660 0.78494 0.55159 1.00000
  H8 H 0.72340 0.21488 0.44840 1.00000
  Ru1 Ru 0.71365 0.64300 0.42579 1.00000
  Ru2 Ru 0.28624 0.35687 0.57399 1.00000
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