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NiAs2S

Alexandria ALEX

Alex-ID: agm002884136 · Space group: I-42d (#122)

Basic Information

Formula
NiAs2S
Alex-ID
agm002884136
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
167.08
ų
Cell a
5.4782
Å
Cell b
5.4782
Å
Cell c
6.7824
Å
α angle
66.18
°
β angle
66.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiAs2S
Ni
2.00 · 25.0%
As
4.00 · 50.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3322
eV/atom
Formation energy
-0.0908
eV/atom
Corrected total energy
-39.1473
eV
Raw total energy
-37.8204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
0.2014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

NiAsS NiAs2 AsS

Computed at

2016-03-14 15:28:19

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: agm002884136).

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 agm002884136
data_agm002884136
_cell_length_a     5.47819
_cell_length_b     5.47819
_cell_length_c     6.78239
_cell_angle_alpha  66.18065
_cell_angle_beta   66.18065
_cell_angle_gamma  90.00000
_cell_volume       167.07974
_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
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
  As1 As 0.67266 0.12500 0.25000 1.00000
  As2 As 0.07734 0.62500 0.25000 1.00000
  As3 As 0.37500 0.32734 0.75000 1.00000
  As4 As 0.87500 0.92266 0.75000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.25000 0.75000 0.50000 1.00000
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