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NiAs4

Alexandria ALEX

Alex-ID: agm005407203 · Space group: Im-3m (#229)

Basic Information

Formula
NiAs4
Alex-ID
agm005407203
Elements
2
Sites
5
Space group
Im-3m (#229)
Crystal system
cubic
Volume
96.27
ų
Cell a
5.0007
Å
Cell b
5.0007
Å
Cell c
5.0007
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

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

Energy & Stability

Energy above hull
0.3774
eV/atom
Formation energy
0.2204
eV/atom
Corrected total energy
-23.2800
eV
Raw total energy
-23.2800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2110
eV
DOS at Fermi level
4.5585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_45_spg229

Decomposition

NiAs2 As

Computed at

2023-03-17 18:47:14.077268

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: agm005407203).

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 agm005407203
data_agm005407203
_cell_length_a     5.00071
_cell_length_b     5.00071
_cell_length_c     5.00071
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       96.26594
_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 0.50000 0.00000 0.00000 1.00000
  As2 As 0.50000 0.50000 0.50000 1.00000
  As3 As 0.00000 0.50000 0.00000 1.00000
  As4 As 0.00000 0.00000 0.50000 1.00000
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