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Ni4AsSe8

Alexandria ALEX

Alex-ID: agm097991753 · Space group: P1 (#1)

Basic Information

Formula
Ni4AsSe8
Alex-ID
agm097991753
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
267.50
ų
Cell a
3.5908
Å
Cell b
10.2160
Å
Cell c
9.5521
Å
α angle
128.10
°
β angle
78.80
°
γ angle
90.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni4AsSe8
Ni
4.00 · 30.8%
As
1.00 · 7.7%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1587
eV/atom
Formation energy
-0.0980
eV/atom
Corrected total energy
-56.9834
eV
Raw total energy
-56.9834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8883
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1255_spg1

Decomposition

NiAsSe As2Se3 NiSe2

Computed at

2025-06-17 03:46:55

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: agm097991753).

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 agm097991753
data_agm097991753
_cell_length_a     3.59083
_cell_length_b     10.21595
_cell_length_c     9.55213
_cell_angle_alpha  128.10212
_cell_angle_beta   78.79904
_cell_angle_gamma  90.31559
_cell_volume       267.50347
_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 0.83110 0.12093 0.00874 1.00000
  Ni2 Ni 0.07307 0.07479 0.50898 1.00000
  Ni3 Ni 0.35240 0.47133 0.94736 1.00000
  Ni4 Ni 0.05040 0.49287 0.56327 1.00000
  As1 As 0.33809 0.95756 0.98847 1.00000
  Se1 Se 0.66378 0.05765 0.33805 1.00000
  Se2 Se 0.37059 0.21864 0.93172 1.00000
  Se3 Se 0.39103 0.57682 0.26002 1.00000
  Se4 Se 0.49951 0.68768 0.66860 1.00000
  Se5 Se 0.65634 0.31904 0.35686 1.00000
  Se6 Se 0.97042 0.37705 0.72990 1.00000
  Se7 Se 0.77402 0.65992 0.10545 1.00000
  Se8 Se 0.52925 0.98573 0.59257 1.00000
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