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Ta6H3Ru4

Alexandria ALEX

Alex-ID: agm073028899 · Space group: Pmm2 (#25)

Basic Information

Formula
Ta6H3Ru4
Alex-ID
agm073028899
Elements
3
Sites
13
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
173.42
ų
Cell a
3.0317
Å
Cell b
3.0291
Å
Cell c
18.8842
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta6H3Ru4
Ta
6.00 · 46.2%
H
3.00 · 23.1%
Ru
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
-0.2767
eV/atom
Corrected total energy
-121.5356
eV
Raw total energy
-121.5356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1793
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C6_54_spg25

Decomposition

Ta2H2Ru TaH TaRu

Computed at

2024-10-28 23:03:04

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: agm073028899).

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 agm073028899
data_agm073028899
_cell_length_a     3.03169
_cell_length_b     3.02908
_cell_length_c     18.88422
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       173.41796
_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 0.13273 1.00000
  Ta2 Ta 0.00000 0.00000 0.31577 1.00000
  Ta3 Ta 0.00000 0.00000 0.49958 1.00000
  Ta4 Ta 0.00000 0.00000 0.68300 1.00000
  Ta5 Ta 0.00000 0.00000 0.86700 1.00000
  Ta6 Ta 0.50000 0.50000 0.00416 1.00000
  H1 H 0.00000 0.50000 0.93496 1.00000
  H2 H 0.50000 0.00000 0.06850 1.00000
  H3 H 0.50000 0.00000 0.93639 1.00000
  Ru1 Ru 0.50000 0.50000 0.22824 1.00000
  Ru2 Ru 0.50000 0.50000 0.40076 1.00000
  Ru3 Ru 0.50000 0.50000 0.59834 1.00000
  Ru4 Ru 0.50000 0.50000 0.77223 1.00000
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