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Ni3SeS

Alexandria ALEX

Alex-ID: agm005809710 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ni3SeS
Alex-ID
agm005809710
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
192.39
ų
Cell a
4.4092
Å
Cell b
4.9605
Å
Cell c
9.1393
Å
α angle
105.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3SeS
Ni
6.00 · 60.0%
Se
2.00 · 20.0%
S
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3139
eV/atom
Formation energy
-0.1352
eV/atom
Corrected total energy
-51.2911
eV
Raw total energy
-49.9642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
10.3490
Total magnetisation
0.7055
μB

Additional Information

Prototype ID

ABC3_6872_spg63

Decomposition

Ni3Se2 Ni3S2

Computed at

2023-07-06 00:10:12.821332

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: agm005809710).

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 agm005809710
data_agm005809710
_cell_length_a     4.40923
_cell_length_b     4.96045
_cell_length_c     9.13933
_cell_angle_alpha  105.74636
_cell_angle_beta   89.99997
_cell_angle_gamma  90.00000
_cell_volume       192.39200
_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 0.75000 0.54294 0.59380 1.00000
  Ni2 Ni 0.75000 0.05087 0.59380 1.00000
  Ni3 Ni 0.25000 0.94913 0.40620 1.00000
  Ni4 Ni 0.25000 0.45706 0.40620 1.00000
  Ni5 Ni 0.00000 0.00000 0.00000 1.00000
  Ni6 Ni 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.75000 0.68513 0.37026 1.00000
  Se2 Se 0.25000 0.31487 0.62974 1.00000
  S1 S 0.75000 0.89859 0.79718 1.00000
  S2 S 0.25000 0.10141 0.20282 1.00000
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