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TaAl(H3Ru)2

Alexandria ALEX

Alex-ID: agm007679387 · Space group: P-1 (#2)

Basic Information

Formula
TaAl(H3Ru)2
Alex-ID
agm007679387
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
79.33
ų
Cell a
4.3611
Å
Cell b
4.3102
Å
Cell c
5.3937
Å
α angle
69.85
°
β angle
67.70
°
γ angle
59.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaAl(H3Ru)2
Ta
1.00 · 10.0%
Al
1.00 · 10.0%
H
6.00 · 60.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2632
eV/atom
Formation energy
-0.0350
eV/atom
Corrected total energy
-53.9386
eV
Raw total energy
-53.9386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0925
eV
DOS at Fermi level
2.6886
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_17_spg2

Decomposition

H2 TaAlRu2

Computed at

2025-05-27 00:36:55

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: agm007679387).

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 agm007679387
data_agm007679387
_cell_length_a     4.36113
_cell_length_b     4.31024
_cell_length_c     5.39370
_cell_angle_alpha  69.84850
_cell_angle_beta   67.70029
_cell_angle_gamma  59.47485
_cell_volume       79.32576
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  H1 H 0.49227 0.61888 0.84905 1.00000
  H2 H 0.07391 0.58508 0.84430 1.00000
  H3 H 0.41073 0.89181 0.16117 1.00000
  H4 H 0.50773 0.38112 0.15095 1.00000
  H5 H 0.92609 0.41492 0.15570 1.00000
  H6 H 0.58927 0.10819 0.83883 1.00000
  Ru1 Ru 0.78605 0.80121 0.63934 1.00000
  Ru2 Ru 0.21395 0.19879 0.36066 1.00000
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