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Ta3H12Ru

Alexandria ALEX

Alex-ID: agm079241552 · Space group: P1 (#1)

Basic Information

Formula
Ta3H12Ru
Alex-ID
agm079241552
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
111.42
ų
Cell a
4.5481
Å
Cell b
5.2008
Å
Cell c
5.5832
Å
α angle
83.59
°
β angle
117.51
°
γ angle
107.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3H12Ru
Ta
3.00 · 18.8%
H
12.00 · 75.0%
Ru
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-0.1010
eV/atom
Corrected total energy
-85.3260
eV
Raw total energy
-85.3260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4504
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_667_spg1

Decomposition

Ta3Ru5 TaH5

Computed at

2025-05-26 17:20:48

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: agm079241552).

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 agm079241552
data_agm079241552
_cell_length_a     4.54809
_cell_length_b     5.20079
_cell_length_c     5.58319
_cell_angle_alpha  83.59430
_cell_angle_beta   117.50604
_cell_angle_gamma  107.85843
_cell_volume       111.42028
_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 0.58224 0.27715 0.56821 1.00000
  Ta2 Ta 0.35668 0.45312 0.97212 1.00000
  Ta3 Ta 0.12506 0.66355 0.41904 1.00000
  H1 H 0.71546 0.31647 0.24887 1.00000
  H2 H 0.25898 0.77907 0.77474 1.00000
  H3 H 0.93429 0.14897 0.90692 1.00000
  H4 H 0.59650 0.91447 0.52483 1.00000
  H5 H 0.21233 0.37128 0.26282 1.00000
  H6 H 0.88201 0.47296 0.91291 1.00000
  H7 H 0.75905 0.79573 0.09759 1.00000
  H8 H 0.13679 0.02492 0.42306 1.00000
  H9 H 0.05884 0.33952 0.60384 1.00000
  H10 H 0.72190 0.64088 0.45157 1.00000
  H11 H 0.29091 0.80901 0.13032 1.00000
  H12 H 0.47187 0.18658 0.86079 1.00000
  Ru1 Ru 0.89710 0.80630 0.84236 1.00000
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