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Ac6NiSe3S2

Alexandria ALEX

Alex-ID: agm004635609 · Space group: C2/m (#12)

Basic Information

Formula
Ac6NiSe3S2
Alex-ID
agm004635609
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
364.62
ų
Cell a
7.6034
Å
Cell b
7.6034
Å
Cell c
7.7060
Å
α angle
99.57
°
β angle
99.57
°
γ angle
119.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6NiSe3S2
Ac
6.00 · 50.0%
Ni
1.00 · 8.3%
Se
3.00 · 25.0%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-1.7399
eV/atom
Corrected total energy
-70.0399
eV
Raw total energy
-68.7129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0555
eV
DOS at Fermi level
7.0095
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ac6Se5S Ac2SeS AcNi

Computed at

2022-06-29 22:00:29.255256

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: agm004635609).

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 agm004635609
data_agm004635609
_cell_length_a     7.60344
_cell_length_b     7.60344
_cell_length_c     7.70599
_cell_angle_alpha  99.57052
_cell_angle_beta   99.57052
_cell_angle_gamma  119.82523
_cell_volume       364.61837
_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
  Ac1 Ac 0.92276 0.59608 0.76593 1.00000
  Ac2 Ac 0.75100 0.75100 0.23643 1.00000
  Ac3 Ac 0.07724 0.40392 0.23407 1.00000
  Ac4 Ac 0.59608 0.92276 0.76593 1.00000
  Ac5 Ac 0.24900 0.24900 0.76357 1.00000
  Ac6 Ac 0.40392 0.07724 0.23407 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.17158 0.82842 0.50000 1.00000
  Se2 Se 0.82842 0.17158 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
  S1 S 0.33405 0.66595 0.00000 1.00000
  S2 S 0.66595 0.33405 0.00000 1.00000
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