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Sc6NiS2

Alexandria ALEX

Alex-ID: agm002182004 · Space group: P-62m (#189)

Basic Information

Formula
Sc6NiS2
Alex-ID
agm002182004
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
166.78
ų
Cell a
3.5903
Å
Cell b
7.3239
Å
Cell c
7.3239
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6NiS2
Sc
6.00 · 66.7%
Ni
1.00 · 11.1%
S
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1313
eV/atom
Formation energy
-0.9831
eV/atom
Corrected total energy
-60.8760
eV
Raw total energy
-59.5491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1_spg189

Decomposition

Sc6S5 Sc3Ni Sc

Computed at

2018-06-10 02:42:10

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: agm002182004).

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 agm002182004
data_agm002182004
_cell_length_a     3.59027
_cell_length_b     7.32393
_cell_length_c     7.32393
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.78084
_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
  Sc1 Sc 0.50000 0.74606 0.74606 1.00000
  Sc2 Sc 0.50000 0.25394 1.00000 1.00000
  Sc3 Sc 0.50000 1.00000 0.25394 1.00000
  Sc4 Sc 0.00000 0.40610 0.40610 1.00000
  Sc5 Sc 0.00000 0.59390 1.00000 1.00000
  Sc6 Sc 0.00000 1.00000 0.59390 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  S1 S 0.50000 0.66667 0.33333 1.00000
  S2 S 0.50000 0.33333 0.66667 1.00000
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