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Ni2S13

Alexandria ALEX

Alex-ID: agm010128252 · Space group: P1 (#1)

Basic Information

Formula
Ni2S13
Alex-ID
agm010128252
Elements
2
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
425.20
ų
Cell a
5.4583
Å
Cell b
7.9972
Å
Cell c
11.4283
Å
α angle
110.82
°
β angle
111.37
°
γ angle
72.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2S13
Ni
2.00 · 13.3%
S
13.00 · 86.7%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-0.5413
eV/atom
Corrected total energy
-73.3436
eV
Raw total energy
-64.7186
eV

Electronic Structure

Indirect band gap
0.7443
eV
Direct band gap
0.7521
eV
DOS at Fermi level
-0.3420
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B13_383_spg1

Decomposition

NiS10 NiS2

Computed at

2024-12-14 22:19:36

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: agm010128252).

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 agm010128252
data_agm010128252
_cell_length_a     5.45833
_cell_length_b     7.99715
_cell_length_c     11.42828
_cell_angle_alpha  110.82131
_cell_angle_beta   111.36772
_cell_angle_gamma  72.17620
_cell_volume       425.19818
_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 0.35410 0.95807 0.61044 1.00000
  Ni2 Ni 0.65031 0.05636 0.37399 1.00000
  S1 S 0.63794 0.03984 0.55889 1.00000
  S2 S 0.37179 0.70449 0.45199 1.00000
  S3 S 0.37043 0.80201 0.73403 1.00000
  S4 S 0.21730 0.23733 0.73231 1.00000
  S5 S 0.71970 0.77103 0.26217 1.00000
  S6 S 0.55642 0.29256 0.52634 1.00000
  S7 S 0.64651 0.18554 0.23580 1.00000
  S8 S 0.02981 0.60867 0.37886 1.00000
  S9 S 0.10045 0.95114 0.83435 1.00000
  S10 S 0.18365 0.20765 0.90419 1.00000
  S11 S 0.81589 0.76309 0.09367 1.00000
  S12 S 0.90488 0.41689 0.64461 1.00000
  S13 S 0.94082 0.00534 0.15837 1.00000
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