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Ni3(AgS)2

Alexandria ALEX

Alex-ID: agm010109306 · Space group: P-1 (#2)

Basic Information

Formula
Ni3(AgS)2
Alex-ID
agm010109306
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
114.54
ų
Cell a
3.8906
Å
Cell b
4.9935
Å
Cell c
6.2335
Å
α angle
108.77
°
β angle
88.70
°
γ angle
92.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3(AgS)2
Ni
3.00 · 42.9%
Ag
2.00 · 28.6%
S
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1951
eV/atom
Formation energy
-0.2583
eV/atom
Corrected total energy
-33.1170
eV
Raw total energy
-31.7900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
3.0816
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_96_spg166

Decomposition

Ni3S2 Ag

Computed at

2024-07-13 20:55:49.628374

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: agm010109306).

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 agm010109306
data_agm010109306
_cell_length_a     3.89056
_cell_length_b     4.99347
_cell_length_c     6.23350
_cell_angle_alpha  108.77457
_cell_angle_beta   88.70303
_cell_angle_gamma  92.50407
_cell_volume       114.54310
_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 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.25033 0.49040 0.61932 1.00000
  Ni3 Ni 0.74967 0.50960 0.38068 1.00000
  Ag1 Ag 0.24004 0.08247 0.17322 1.00000
  Ag2 Ag 0.75996 0.91753 0.82678 1.00000
  S1 S 0.73384 0.33960 0.68409 1.00000
  S2 S 0.26616 0.66040 0.31591 1.00000
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