Navigation

HEAS Data Platform · Materials Science Database

HfTa(H3Ru)2

Alexandria ALEX

Alex-ID: agm007677942 · Space group: C2/m (#12)

Basic Information

Formula
HfTa(H3Ru)2
Alex-ID
agm007677942
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
86.80
ų
Cell a
4.4802
Å
Cell b
4.5611
Å
Cell c
5.4914
Å
α angle
65.54
°
β angle
70.29
°
γ angle
59.44
°

Composition

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

Energy & Stability

Energy above hull
0.0891
eV/atom
Formation energy
-0.2311
eV/atom
Corrected total energy
-62.1076
eV
Raw total energy
-62.1076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9133
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_456_spg2

Decomposition

HfH3Ru Hf(TaH4)2 TaHRu3 H2

Computed at

2025-05-27 20:19:43

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: agm007677942).

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 agm007677942
data_agm007677942
_cell_length_a     4.48019
_cell_length_b     4.56112
_cell_length_c     5.49137
_cell_angle_alpha  65.54123
_cell_angle_beta   70.28557
_cell_angle_gamma  59.44080
_cell_volume       86.79788
_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
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.50000 0.50000 0.50000 1.00000
  H1 H 0.40902 0.49061 0.16984 1.00000
  H2 H 0.41020 0.92977 0.17006 1.00000
  H3 H 0.12724 0.51998 0.83506 1.00000
  H4 H 0.59098 0.50939 0.83016 1.00000
  H5 H 0.58980 0.07023 0.82994 1.00000
  H6 H 0.87276 0.48002 0.16494 1.00000
  Ru1 Ru 0.19254 0.22316 0.36142 1.00000
  Ru2 Ru 0.80746 0.77684 0.63858 1.00000
Get direct link