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HfNi3As2

Alexandria ALEX

Alex-ID: agm034182961 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
HfNi3As2
Alex-ID
agm034182961
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.78
ų
Cell a
7.8552
Å
Cell b
7.8552
Å
Cell c
9.2517
Å
α angle
74.51
°
β angle
105.49
°
γ angle
152.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfNi3As2
Hf
3.00 · 16.7%
Ni
9.00 · 50.0%
As
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0571
eV/atom
Formation energy
-0.5152
eV/atom
Corrected total energy
-119.0853
eV
Raw total energy
-119.0853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0178
eV
DOS at Fermi level
10.4832
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1821_spg12

Decomposition

Hf3Ni3As4 Hf3Ni7As4 Ni11As8

Computed at

2025-04-15 07:49:35

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: agm034182961).

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 agm034182961
data_agm034182961
_cell_length_a     7.85524
_cell_length_b     7.85524
_cell_length_c     9.25172
_cell_angle_alpha  74.51290
_cell_angle_beta   105.48710
_cell_angle_gamma  152.46001
_cell_volume       253.78309
_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 0.15304 0.84696 0.69865 1.00000
  Hf2 Hf 0.84696 0.15304 0.30135 1.00000
  Hf3 Hf 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.03735 0.96265 0.33905 1.00000
  Ni2 Ni 0.96265 0.03735 0.66095 1.00000
  Ni3 Ni 0.21433 0.78567 0.38947 1.00000
  Ni4 Ni 0.78567 0.21433 0.61053 1.00000
  Ni5 Ni 0.61972 0.38028 0.20245 1.00000
  Ni6 Ni 0.38028 0.61972 0.79755 1.00000
  Ni7 Ni 0.50000 0.50000 0.50000 1.00000
  Ni8 Ni 0.31890 0.68110 0.03069 1.00000
  Ni9 Ni 0.68110 0.31890 0.96931 1.00000
  As1 As 0.19569 0.80431 0.13333 1.00000
  As2 As 0.80431 0.19569 0.86667 1.00000
  As3 As 0.45973 0.54027 0.20506 1.00000
  As4 As 0.54027 0.45973 0.79494 1.00000
  As5 As 0.35936 0.64064 0.53703 1.00000
  As6 As 0.64064 0.35936 0.46297 1.00000
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