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TaNiH

Alexandria ALEX

Alex-ID: agm002081237 · Space group: P2/m (#10)

Basic Information

Formula
TaNiH
Alex-ID
agm002081237
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
61.39
ų
Cell a
4.7522
Å
Cell b
2.7354
Å
Cell c
4.8151
Å
α angle
90.00
°
β angle
101.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaNiH
Ta
2.00 · 33.3%
Ni
2.00 · 33.3%
H
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1146
eV/atom
Formation energy
-0.1642
eV/atom
Corrected total energy
-42.7377
eV
Raw total energy
-42.7377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
3.8155
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_2075_spg2

Decomposition

TaH2 TaNi3 TaH

Computed at

2021-11-09 09:29:01.490033

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: agm002081237).

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 agm002081237
data_agm002081237
_cell_length_a     4.75219
_cell_length_b     2.73545
_cell_length_c     4.81507
_cell_angle_alpha  90.00000
_cell_angle_beta   101.26183
_cell_angle_gamma  90.00000
_cell_volume       61.38766
_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 0.27387 0.00000 0.70468 1.00000
  Ta2 Ta 0.72613 0.00000 0.29532 1.00000
  Ni1 Ni 0.20658 0.50000 0.20833 1.00000
  Ni2 Ni 0.79342 0.50000 0.79167 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.00000 1.00000
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