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Ni2As

Alexandria ALEX

Alex-ID: agm008069652 · Space group: C2/m (#12)

Basic Information

Formula
Ni2As
Alex-ID
agm008069652
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
79.92
ų
Cell a
4.4223
Å
Cell b
4.4223
Å
Cell c
5.7379
Å
α angle
75.28
°
β angle
104.72
°
γ angle
132.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2As
Ni
4.00 · 66.7%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0663
eV/atom
Formation energy
-0.1965
eV/atom
Corrected total energy
-33.6135
eV
Raw total energy
-33.6135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0295
eV
DOS at Fermi level
4.9569
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Ni5As2 Ni11As8

Computed at

2025-04-16 03:03:10

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: agm008069652).

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 agm008069652
data_agm008069652
_cell_length_a     4.42230
_cell_length_b     4.42230
_cell_length_c     5.73791
_cell_angle_alpha  75.28473
_cell_angle_beta   104.71527
_cell_angle_gamma  132.14508
_cell_volume       79.92413
_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 0.12702 0.87298 0.41867 1.00000
  Ni2 Ni 0.60061 0.39939 0.73205 1.00000
  Ni3 Ni 0.87298 0.12702 0.58133 1.00000
  Ni4 Ni 0.39939 0.60061 0.26795 1.00000
  As1 As 0.32183 0.67817 0.82184 1.00000
  As2 As 0.67817 0.32183 0.17816 1.00000
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