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HfNi2As

Alexandria ALEX

Alex-ID: agm002867488 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
HfNi2As
Alex-ID
agm002867488
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
125.22
ų
Cell a
3.8402
Å
Cell b
3.8402
Å
Cell c
8.9143
Å
α angle
77.56
°
β angle
77.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfNi2As
Ni
4.00 · 50.0%
As
2.00 · 25.0%
Hf
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4134
eV/atom
Formation energy
-0.2569
eV/atom
Corrected total energy
-54.3963
eV
Raw total energy
-54.3963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
2.5068
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

HfNiAs Hf3Ni7As4 HfNi3

Computed at

2016-12-30 11:16:37

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: agm002867488).

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 agm002867488
data_agm002867488
_cell_length_a     3.84023
_cell_length_b     3.84023
_cell_length_c     8.91432
_cell_angle_alpha  77.56119
_cell_angle_beta   77.56119
_cell_angle_gamma  90.00000
_cell_volume       125.21515
_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
  Ni1 Ni 0.59200 0.12500 0.25000 1.00000
  Ni2 Ni 0.15800 0.62500 0.25000 1.00000
  Ni3 Ni 0.37500 0.40800 0.75000 1.00000
  Ni4 Ni 0.87500 0.84200 0.75000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.25000 0.75000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.75000 0.25000 0.50000 1.00000
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