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HfNi3H

Alexandria ALEX

Alex-ID: agm005751979 · Space group: R3m (#160)

Basic Information

Formula
HfNi3H
Alex-ID
agm005751979
Elements
3
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
111.11
ų
Cell a
5.5097
Å
Cell b
5.5097
Å
Cell c
5.5097
Å
α angle
122.63
°
β angle
122.63
°
γ angle
57.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfNi3H
Hf
2.00 · 20.0%
Ni
6.00 · 60.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1467
eV/atom
Formation energy
-0.3144
eV/atom
Corrected total energy
-64.2333
eV
Raw total energy
-64.2333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3185
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2434_spg160

Decomposition

NiH HfNi3 HfNiH3

Computed at

2023-07-04 04:32:27.070493

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: agm005751979).

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 agm005751979
data_agm005751979
_cell_length_a     5.50969
_cell_length_b     5.50970
_cell_length_c     5.50970
_cell_angle_alpha  122.62791
_cell_angle_beta   122.62936
_cell_angle_gamma  57.37031
_cell_volume       111.11256
_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 0.48772 0.62193 0.91339 1.00000
  Hf2 Hf 0.99108 0.12532 0.40998 1.00000
  Ni1 Ni 0.98780 0.64407 0.41331 1.00000
  Ni2 Ni 0.50982 0.12202 0.41329 1.00000
  Ni3 Ni 0.98779 0.12200 0.89124 1.00000
  Ni4 Ni 0.48394 0.61817 0.40710 1.00000
  Ni5 Ni 0.48393 0.12822 0.91714 1.00000
  Ni6 Ni 0.99401 0.61815 0.91715 1.00000
  H1 H 0.70123 0.83546 0.69986 1.00000
  H2 H 0.13998 0.27424 0.26106 1.00000
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