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Ce2UPdS5

Alexandria ALEX

Alex-ID: agm005159485 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ce2UPdS5
Alex-ID
agm005159485
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
382.84
ų
Cell a
3.8982
Å
Cell b
8.3789
Å
Cell c
12.0518
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2UPdS5
Ce
4.00 · 22.2%
U
2.00 · 11.1%
Pd
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0802
eV/atom
Formation energy
-1.9154
eV/atom
Corrected total energy
-132.4497
eV
Raw total energy
-125.8151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
36.5392
Total magnetisation
7.5890
μB

Additional Information

Prototype ID

ABC2D5_248_spg36

Decomposition

CePdS2 Ce2US5 CePd3S4 UPd8

Computed at

2023-01-19 13:53:33.086883

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: agm005159485).

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 agm005159485
data_agm005159485
_cell_length_a     3.89817
_cell_length_b     8.37895
_cell_length_c     12.05182
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.45118
_cell_volume       382.84495
_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 0.89017 0.78034 0.85021 1.00000
  Ce2 Ce 0.11846 0.23693 0.69691 1.00000
  Ce3 Ce 0.10983 0.21966 0.35021 1.00000
  Ce4 Ce 0.88154 0.76307 0.19691 1.00000
  U1 U 0.81914 0.63827 0.52390 1.00000
  U2 U 0.18086 0.36173 0.02390 1.00000
  Pd1 Pd 0.55489 0.10977 0.91883 1.00000
  Pd2 Pd 0.44511 0.89023 0.41883 1.00000
  S1 S 0.34587 0.69174 0.02203 1.00000
  S2 S 0.69776 0.39551 0.86343 1.00000
  S3 S 0.49425 0.98850 0.74176 1.00000
  S4 S 0.30416 0.60832 0.68224 1.00000
  S5 S 0.98389 0.96777 0.52466 1.00000
  S6 S 0.65413 0.30826 0.52203 1.00000
  S7 S 0.30224 0.60449 0.36343 1.00000
  S8 S 0.50575 0.01150 0.24176 1.00000
  S9 S 0.69584 0.39168 0.18224 1.00000
  S10 S 0.01611 0.03223 0.02466 1.00000
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