Navigation

HEAS Data Platform · Materials Science Database

Ni4As3

Alexandria ALEX

Alex-ID: agm005487546 · Space group: I4/mmm (#139)

Basic Information

Formula
Ni4As3
Alex-ID
agm005487546
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
103.34
ų
Cell a
10.8318
Å
Cell b
10.8318
Å
Cell c
10.8318
Å
α angle
163.43
°
β angle
163.43
°
γ angle
23.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni4As3
Ni
4.00 · 57.1%
As
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1589
eV/atom
Formation energy
-0.1450
eV/atom
Corrected total energy
-38.0990
eV
Raw total energy
-38.0990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_129_spg139

Decomposition

NiAs2 Ni11As8

Computed at

2023-03-18 00:56:48.920586

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: agm005487546).

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 agm005487546
data_agm005487546
_cell_length_a     10.83183
_cell_length_b     10.83183
_cell_length_c     10.83183
_cell_angle_alpha  163.42979
_cell_angle_beta   163.42979
_cell_angle_gamma  23.51696
_cell_volume       103.34189
_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 0.87721 0.87721 0.00000 1.00000
  Ni2 Ni 0.12279 0.12279 0.00000 1.00000
  Ni3 Ni 0.55898 0.55898 0.00000 1.00000
  Ni4 Ni 0.44102 0.44102 0.00000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.67279 0.67279 0.00000 1.00000
  As3 As 0.32721 0.32721 0.00000 1.00000
Get direct link