Navigation

HEAS Data Platform · Materials Science Database

Ni2As3

Alexandria ALEX

Alex-ID: agm005508342 · Space group: Fdd2 (#43)

Basic Information

Formula
Ni2As3
Alex-ID
agm005508342
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
161.22
ų
Cell a
9.2752
Å
Cell b
7.6528
Å
Cell c
5.9207
Å
α angle
85.20
°
β angle
55.30
°
γ angle
39.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2As3
Ni
4.00 · 40.0%
As
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2293
eV/atom
Formation energy
-0.0442
eV/atom
Corrected total energy
-51.4747
eV
Raw total energy
-51.4747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0278
eV
DOS at Fermi level
4.3380
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_294_spg43

Decomposition

NiAs2 Ni11As8

Computed at

2023-03-20 12:30:48.267786

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: agm005508342).

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 agm005508342
data_agm005508342
_cell_length_a     9.27521
_cell_length_b     7.65279
_cell_length_c     5.92069
_cell_angle_alpha  85.19525
_cell_angle_beta   55.30370
_cell_angle_gamma  39.50105
_cell_volume       161.21579
_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 0.22736 0.86476 0.41464 1.00000
  Ni2 Ni 0.49324 0.41464 0.86476 1.00000
  Ni3 Ni 0.38524 0.02264 0.75676 1.00000
  Ni4 Ni 0.83536 0.75676 0.02264 1.00000
  As1 As 0.72040 0.56260 0.22306 1.00000
  As2 As 0.49393 0.22306 0.56260 1.00000
  As3 As 0.68740 0.52960 0.75607 1.00000
  As4 As 0.02694 0.75607 0.52960 1.00000
  As5 As 0.06506 0.93494 0.93494 1.00000
  As6 As 0.31506 0.18494 0.18494 1.00000
Get direct link