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Ce2UNiS5

Alexandria ALEX

Alex-ID: agm005158666 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ce2UNiS5
Alex-ID
agm005158666
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
370.63
ų
Cell a
3.8147
Å
Cell b
8.3688
Å
Cell c
11.9233
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2UNiS5
Ce
4.00 · 22.2%
U
2.00 · 11.1%
Ni
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-1.9524
eV/atom
Corrected total energy
-134.2965
eV
Raw total energy
-127.6619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
34.1803
Total magnetisation
4.3951
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Ce2US5 UNiS2 Ce2NiS3

Computed at

2023-01-19 13:53:07.503294

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: agm005158666).

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 agm005158666
data_agm005158666
_cell_length_a     3.81474
_cell_length_b     8.36881
_cell_length_c     11.92333
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.17430
_cell_volume       370.63247
_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
  Ce1 Ce 0.88526 0.77053 0.84899 1.00000
  Ce2 Ce 0.11647 0.23294 0.69792 1.00000
  Ce3 Ce 0.11474 0.22947 0.34899 1.00000
  Ce4 Ce 0.88353 0.76706 0.19792 1.00000
  U1 U 0.82243 0.64487 0.52714 1.00000
  U2 U 0.17757 0.35513 0.02714 1.00000
  Ni1 Ni 0.55279 0.10558 0.91588 1.00000
  Ni2 Ni 0.44721 0.89442 0.41588 1.00000
  S1 S 0.34391 0.68782 0.02296 1.00000
  S2 S 0.68485 0.36969 0.86481 1.00000
  S3 S 0.49368 0.98737 0.74941 1.00000
  S4 S 0.30299 0.60598 0.68871 1.00000
  S5 S 0.98308 0.96617 0.50815 1.00000
  S6 S 0.65609 0.31218 0.52296 1.00000
  S7 S 0.31515 0.63031 0.36481 1.00000
  S8 S 0.50632 0.01263 0.24941 1.00000
  S9 S 0.69701 0.39402 0.18871 1.00000
  S10 S 0.01692 0.03383 0.00815 1.00000
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