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CsU(NiS2)2

Alexandria ALEX

Alex-ID: agm004788397 · Space group: C2 (#5)

Basic Information

Formula
CsU(NiS2)2
Alex-ID
agm004788397
Elements
4
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
197.75
ų
Cell a
5.7675
Å
Cell b
4.8610
Å
Cell c
9.3738
Å
α angle
72.21
°
β angle
71.91
°
γ angle
53.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsU(NiS2)2
Cs
1.00 · 12.5%
U
1.00 · 12.5%
Ni
2.00 · 25.0%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2203
eV/atom
Formation energy
-1.1517
eV/atom
Corrected total energy
-49.4356
eV
Raw total energy
-46.7818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
3.8888
Total magnetisation
-0.3132
μB

Additional Information

Prototype ID

ABC2D4_833_spg5

Decomposition

CsUNiS3 NiS

Computed at

2023-02-08 06:42:03.727968

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: agm004788397).

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 agm004788397
data_agm004788397
_cell_length_a     5.76750
_cell_length_b     4.86095
_cell_length_c     9.37376
_cell_angle_alpha  72.20547
_cell_angle_beta   71.90872
_cell_angle_gamma  53.28203
_cell_volume       197.74555
_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
  Cs1 Cs 0.20907 0.00011 0.00010 1.00000
  U1 U 0.55081 0.50055 0.50040 1.00000
  Ni1 Ni 0.10975 0.32878 0.38951 1.00000
  Ni2 Ni 0.83198 0.66630 0.60998 1.00000
  S1 S 0.33437 0.11082 0.59009 1.00000
  S2 S 0.03392 0.89139 0.40941 1.00000
  S3 S 0.75987 0.67875 0.23310 1.00000
  S4 S 0.67023 0.32331 0.76740 1.00000
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