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Ni2S5

Alexandria ALEX

Alex-ID: agm007765633 · Space group: P-1 (#2)

Basic Information

Formula
Ni2S5
Alex-ID
agm007765633
Elements
2
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
290.59
ų
Cell a
4.7431
Å
Cell b
6.3980
Å
Cell c
10.8605
Å
α angle
70.57
°
β angle
69.72
°
γ angle
87.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2S5
Ni
4.00 · 28.6%
S
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1073
eV/atom
Formation energy
-0.5630
eV/atom
Corrected total energy
-72.2914
eV
Raw total energy
-65.6568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
6.9079
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_577_spg15

Decomposition

NiS10 NiS2

Computed at

2024-05-06 02:35:34.365537

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: agm007765633).

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 agm007765633
data_agm007765633
_cell_length_a     4.74313
_cell_length_b     6.39801
_cell_length_c     10.86051
_cell_angle_alpha  70.56635
_cell_angle_beta   69.71852
_cell_angle_gamma  87.46014
_cell_volume       290.59238
_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 0.42968 0.40311 0.77017 1.00000
  Ni2 Ni 0.06977 0.13813 0.20638 1.00000
  Ni3 Ni 0.57032 0.59689 0.22983 1.00000
  Ni4 Ni 0.93023 0.86187 0.79362 1.00000
  S1 S 0.83869 0.80117 0.28783 1.00000
  S2 S 0.72249 0.15448 0.84740 1.00000
  S3 S 0.21869 0.69630 0.65030 1.00000
  S4 S 0.22915 0.30211 0.32550 1.00000
  S5 S 0.78131 0.30370 0.34970 1.00000
  S6 S 0.77085 0.69789 0.67450 1.00000
  S7 S 0.27751 0.84552 0.15260 1.00000
  S8 S 0.16131 0.19883 0.71217 1.00000
  S9 S 0.83148 0.60237 0.00379 1.00000
  S10 S 0.16852 0.39763 0.99621 1.00000
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