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Rb2UNiS5

Alexandria ALEX

Alex-ID: agm005158537 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Rb2UNiS5
Alex-ID
agm005158537
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
545.34
ų
Cell a
3.9821
Å
Cell b
10.1262
Å
Cell c
13.7932
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2UNiS5
Rb
4.00 · 22.2%
U
2.00 · 11.1%
Ni
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1037
eV/atom
Formation energy
-1.3598
eV/atom
Corrected total energy
-103.7649
eV
Raw total energy
-97.1303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
9.8695
Total magnetisation
1.4719
μB

Additional Information

Prototype ID

ABC2D5_218_spg36

Decomposition

Rb2US4 RbUNiS3 Ni3S4 Rb2Ni3S4

Computed at

2023-01-19 13:53:31.062915

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: agm005158537).

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 agm005158537
data_agm005158537
_cell_length_a     3.98212
_cell_length_b     10.12619
_cell_length_c     13.79323
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.33965
_cell_volume       545.33642
_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 0.87937 0.75874 0.83199 1.00000
  Rb2 Rb 0.12394 0.24789 0.69677 1.00000
  Rb3 Rb 0.12063 0.24126 0.33199 1.00000
  Rb4 Rb 0.87606 0.75211 0.19677 1.00000
  U1 U 0.79548 0.59096 0.52010 1.00000
  U2 U 0.20452 0.40904 0.02010 1.00000
  Ni1 Ni 0.59273 0.18546 0.91749 1.00000
  Ni2 Ni 0.40727 0.81454 0.41749 1.00000
  S1 S 0.32764 0.65528 0.01648 1.00000
  S2 S 0.70427 0.40854 0.89488 1.00000
  S3 S 0.51307 0.02613 0.81587 1.00000
  S4 S 0.30465 0.60929 0.64508 1.00000
  S5 S 0.92418 0.84836 0.48531 1.00000
  S6 S 0.67236 0.34472 0.51648 1.00000
  S7 S 0.29573 0.59146 0.39488 1.00000
  S8 S 0.48693 0.97387 0.31587 1.00000
  S9 S 0.69535 0.39071 0.14508 1.00000
  S10 S 0.07582 0.15164 0.98531 1.00000
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