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CsSrPu2NiS5

Alexandria ALEX

Alex-ID: agm010885641 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
CsSrPu2NiS5
Alex-ID
agm010885641
Elements
5
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
507.30
ų
Cell a
7.5230
Å
Cell b
7.5230
Å
Cell c
17.3380
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSrPu2NiS5
Cs
2.00 · 10.0%
Sr
2.00 · 10.0%
Pu
4.00 · 20.0%
Ni
2.00 · 10.0%
S
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-1.8710
eV/atom
Corrected total energy
-152.6816
eV
Raw total energy
-146.0470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
35.5932
Total magnetisation
17.9947
μB

Additional Information

Prototype ID

ABCD2E5_17_spg63

Decomposition

CsPu2NiS4 SrS

Computed at

2025-02-28 21:27:03

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: agm010885641).

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 agm010885641
data_agm010885641
_cell_length_a     7.52298
_cell_length_b     7.52298
_cell_length_c     17.33804
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.86929
_cell_volume       507.29853
_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 0.03102 0.96898 0.75000 1.00000
  Cs2 Cs 0.96898 0.03102 0.25000 1.00000
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.23015 0.76985 0.10085 1.00000
  Pu2 Pu 0.76985 0.23015 0.89915 1.00000
  Pu3 Pu 0.76985 0.23015 0.60085 1.00000
  Pu4 Pu 0.23015 0.76985 0.39915 1.00000
  Ni1 Ni 0.30059 0.69941 0.75000 1.00000
  Ni2 Ni 0.69941 0.30059 0.25000 1.00000
  S1 S 0.14601 0.85399 0.54800 1.00000
  S2 S 0.85399 0.14601 0.45200 1.00000
  S3 S 0.85399 0.14601 0.04800 1.00000
  S4 S 0.14601 0.85399 0.95200 1.00000
  S5 S 0.38494 0.61506 0.63947 1.00000
  S6 S 0.61506 0.38494 0.36053 1.00000
  S7 S 0.61506 0.38494 0.13947 1.00000
  S8 S 0.38494 0.61506 0.86053 1.00000
  S9 S 0.72141 0.27859 0.75000 1.00000
  S10 S 0.27859 0.72141 0.25000 1.00000
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