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HEAS Data Platform · Materials Science Database

Ta5NiH5

Alexandria ALEX

Alex-ID: agm003673331 · Space group: C2/m (#12)

Basic Information

Formula
Ta5NiH5
Alex-ID
agm003673331
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
115.11
ų
Cell a
3.4414
Å
Cell b
5.5341
Å
Cell c
6.6231
Å
α angle
105.41
°
β angle
90.00
°
γ angle
108.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5NiH5
Ta
5.00 · 45.5%
Ni
1.00 · 9.1%
H
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1061
eV/atom
Formation energy
-0.1415
eV/atom
Corrected total energy
-82.8020
eV
Raw total energy
-82.8020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0340
eV
DOS at Fermi level
4.4040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_47_spg12

Decomposition

TaH2 TaNi3 TaH

Computed at

2022-04-09 13:16:08.178820

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: agm003673331).

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 agm003673331
data_agm003673331
_cell_length_a     3.44144
_cell_length_b     5.53413
_cell_length_c     6.62313
_cell_angle_alpha  105.40952
_cell_angle_beta   90.00000
_cell_angle_gamma  108.11519
_cell_volume       115.10686
_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 0.65988 0.31976 0.31359 1.00000
  Ta2 Ta 0.64904 0.29809 0.82635 1.00000
  Ta3 Ta 0.00000 0.00000 0.50000 1.00000
  Ta4 Ta 0.35096 0.70191 0.17365 1.00000
  Ta5 Ta 0.34012 0.68024 0.68641 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.76149 0.52299 0.11508 1.00000
  H2 H 0.82430 0.64860 0.54785 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.17570 0.35140 0.45215 1.00000
  H5 H 0.23851 0.47701 0.88492 1.00000
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