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Ta5HRu2

Alexandria ALEX

Alex-ID: agm006408963 · Space group: P-1 (#2)

Basic Information

Formula
Ta5HRu2
Alex-ID
agm006408963
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
243.13
ų
Cell a
4.5675
Å
Cell b
5.4083
Å
Cell c
10.8685
Å
α angle
94.39
°
β angle
89.80
°
γ angle
114.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5HRu2
Ta
10.00 · 62.5%
H
2.00 · 12.5%
Ru
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0904
eV/atom
Formation energy
-0.1978
eV/atom
Corrected total energy
-165.2734
eV
Raw total energy
-165.2734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0238
eV
DOS at Fermi level
9.4571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_1528_spg15

Decomposition

Ta7Ru3 TaH TaRu

Computed at

2024-03-02 03:05:26.374091

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: agm006408963).

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 agm006408963
data_agm006408963
_cell_length_a     4.56750
_cell_length_b     5.40830
_cell_length_c     10.86850
_cell_angle_alpha  94.38818
_cell_angle_beta   89.80022
_cell_angle_gamma  114.67397
_cell_volume       243.13023
_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 0.71871 0.91601 0.17388 1.00000
  Ta2 Ta 0.57664 0.65115 0.39530 1.00000
  Ta3 Ta 0.72294 0.93035 0.66908 1.00000
  Ta4 Ta 0.58587 0.65045 0.89733 1.00000
  Ta5 Ta 0.98699 0.49074 0.74921 1.00000
  Ta6 Ta 0.01301 0.50926 0.25079 1.00000
  Ta7 Ta 0.27706 0.06965 0.33092 1.00000
  Ta8 Ta 0.41413 0.34955 0.10267 1.00000
  Ta9 Ta 0.28129 0.08399 0.82612 1.00000
  Ta10 Ta 0.42336 0.34885 0.60470 1.00000
  H1 H 0.60530 0.21021 0.21717 1.00000
  H2 H 0.39470 0.78979 0.78283 1.00000
  Ru1 Ru 0.15029 0.79882 0.53859 1.00000
  Ru2 Ru 0.85581 0.20188 0.96046 1.00000
  Ru3 Ru 0.84971 0.20118 0.46141 1.00000
  Ru4 Ru 0.14419 0.79812 0.03954 1.00000
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