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NiAs4

Alexandria ALEX

Alex-ID: agm005407859 · Space group: I4/mmm (#139)

Basic Information

Formula
NiAs4
Alex-ID
agm005407859
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
105.11
ų
Cell a
5.7194
Å
Cell b
5.7194
Å
Cell c
5.7194
Å
α angle
95.55
°
β angle
95.55
°
γ angle
143.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiAs4
Ni
1.00 · 20.0%
As
4.00 · 80.0%

Energy & Stability

Energy above hull
0.1904
eV/atom
Formation energy
0.0334
eV/atom
Corrected total energy
-24.2151
eV
Raw total energy
-24.2151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
1.9285
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_316_spg139

Decomposition

NiAs2 As

Computed at

2023-03-17 18:49:25.585623

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: agm005407859).

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 agm005407859
data_agm005407859
_cell_length_a     5.71938
_cell_length_b     5.71938
_cell_length_c     5.71938
_cell_angle_alpha  95.54999
_cell_angle_beta   95.54999
_cell_angle_gamma  143.76232
_cell_volume       105.11053
_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 0.00000 0.00000 0.00000 1.00000
  As1 As 0.26893 0.50000 0.76893 1.00000
  As2 As 0.50000 0.73107 0.23107 1.00000
  As3 As 0.73107 0.50000 0.23107 1.00000
  As4 As 0.50000 0.26893 0.76893 1.00000
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