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TaH8Ru3

Alexandria ALEX

Alex-ID: agm007201611 · Space group: P-1 (#2)

Basic Information

Formula
TaH8Ru3
Alex-ID
agm007201611
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
85.43
ų
Cell a
4.7910
Å
Cell b
4.9620
Å
Cell c
5.0541
Å
α angle
112.86
°
β angle
108.10
°
γ angle
113.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaH8Ru3
Ta
1.00 · 8.3%
H
8.00 · 66.7%
Ru
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1935
eV/atom
Formation energy
0.0928
eV/atom
Corrected total energy
-64.4850
eV
Raw total energy
-64.4850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_587_spg71

Decomposition

TaHRu3 H2

Computed at

2024-01-29 09:36:24.044380

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: agm007201611).

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 agm007201611
data_agm007201611
_cell_length_a     4.79105
_cell_length_b     4.96203
_cell_length_c     5.05413
_cell_angle_alpha  112.85591
_cell_angle_beta   108.10347
_cell_angle_gamma  113.00700
_cell_volume       85.42514
_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
  Ta1 Ta 0.50000 0.00000 0.50000 1.00000
  H1 H 0.25156 0.80041 0.98952 1.00000
  H2 H 0.51840 0.70992 0.67193 1.00000
  H3 H 0.74844 0.19959 0.01048 1.00000
  H4 H 0.84518 0.00899 0.30190 1.00000
  H5 H 0.15482 0.99101 0.69810 1.00000
  H6 H 0.30188 0.46772 0.10824 1.00000
  H7 H 0.69812 0.53228 0.89176 1.00000
  H8 H 0.48160 0.29008 0.32807 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.20050 0.41375 0.71217 1.00000
  Ru3 Ru 0.79950 0.58625 0.28783 1.00000
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