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Ni3As

Alexandria ALEX

Alex-ID: agm005490647 · Space group: Pm-3n (#223)

Basic Information

Formula
Ni3As
Alex-ID
agm005490647
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
94.18
ų
Cell a
4.5497
Å
Cell b
4.5497
Å
Cell c
4.5497
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3As
Ni
6.00 · 75.0%
As
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1425
eV/atom
Formation energy
-0.0711
eV/atom
Corrected total energy
-44.5713
eV
Raw total energy
-44.5713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5456
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

Ni8As3 Ni

Computed at

2023-03-19 02:37:59.997604

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: agm005490647).

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 agm005490647
data_agm005490647
_cell_length_a     4.54969
_cell_length_b     4.54969
_cell_length_c     4.54969
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       94.17704
_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 0.75000 0.50000 0.00000 1.00000
  Ni2 Ni 0.25000 0.50000 0.00000 1.00000
  Ni3 Ni 0.00000 0.75000 0.50000 1.00000
  Ni4 Ni 0.00000 0.25000 0.50000 1.00000
  Ni5 Ni 0.50000 0.00000 0.25000 1.00000
  Ni6 Ni 0.50000 0.00000 0.75000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.50000 0.50000 0.50000 1.00000
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