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Rb4Ni(AsS4)2

Alexandria ALEX

Alex-ID: agm020132145 · Space group: P-1 (#2)

Basic Information

Formula
Rb4Ni(AsS4)2
Alex-ID
agm020132145
Elements
4
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
472.32
ų
Cell a
6.9867
Å
Cell b
7.4139
Å
Cell c
9.5176
Å
α angle
84.40
°
β angle
77.78
°
γ angle
79.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Ni(AsS4)2
Rb
4.00 · 26.7%
Ni
1.00 · 6.7%
As
2.00 · 13.3%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0530
eV/atom
Corrected total energy
-67.7672
eV
Raw total energy
-62.4595
eV

Electronic Structure

Indirect band gap
1.1262
eV
Direct band gap
1.1494
eV
DOS at Fermi level
-0.0143
Total magnetisation
0.1223
μB

Additional Information

Prototype ID

AB2C4D8_31_spg2

Decomposition

RbS3 Rb3As7S12 Rb3AsS4 Ni3S4

Computed at

2024-12-06 10:12:13

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: agm020132145).

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 agm020132145
data_agm020132145
_cell_length_a     6.98673
_cell_length_b     7.41388
_cell_length_c     9.51758
_cell_angle_alpha  84.39651
_cell_angle_beta   77.78254
_cell_angle_gamma  79.12271
_cell_volume       472.32029
_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
  Rb1 Rb 0.24391 0.30671 0.12418 1.00000
  Rb2 Rb 0.71082 0.24817 0.51994 1.00000
  Rb3 Rb 0.28918 0.75183 0.48006 1.00000
  Rb4 Rb 0.75609 0.69329 0.87582 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  As1 As 0.82883 0.76242 0.27309 1.00000
  As2 As 0.17117 0.23758 0.72691 1.00000
  S1 S 0.71099 0.01834 0.15012 1.00000
  S2 S 0.73472 0.52086 0.21967 1.00000
  S3 S 0.13453 0.79375 0.15132 1.00000
  S4 S 0.77909 0.78058 0.50363 1.00000
  S5 S 0.22091 0.21942 0.49637 1.00000
  S6 S 0.86547 0.20625 0.84868 1.00000
  S7 S 0.26528 0.47914 0.78033 1.00000
  S8 S 0.28901 0.98166 0.84988 1.00000
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