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CeU2PaS8

Alexandria ALEX

Alex-ID: agm065220128 · Space group: Pmmm (#47)

Basic Information

Formula
CeU2PaS8
Alex-ID
agm065220128
Elements
4
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
275.26
ų
Cell a
4.6385
Å
Cell b
6.5134
Å
Cell c
9.1108
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeU2PaS8
Ce
1.00 · 8.3%
U
2.00 · 16.7%
Pa
1.00 · 8.3%
S
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-2.0195
eV/atom
Corrected total energy
-95.2628
eV
Raw total energy
-89.9551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
21.1374
Total magnetisation
5.0261
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

US2 CePaS4

Computed at

2025-01-25 07:42:25

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: agm065220128).

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 agm065220128
data_agm065220128
_cell_length_a     4.63853
_cell_length_b     6.51336
_cell_length_c     9.11080
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       275.25918
_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 0.00000 0.50000 0.00000 1.00000
  U1 U 0.50000 0.00000 0.24855 1.00000
  U2 U 0.50000 0.00000 0.75145 1.00000
  Pa1 Pa 0.00000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.24471 0.74175 1.00000
  S2 S 0.50000 0.25628 0.50000 1.00000
  S3 S 0.00000 0.75529 0.74175 1.00000
  S4 S 0.00000 0.75529 0.25825 1.00000
  S5 S 0.50000 0.74372 0.50000 1.00000
  S6 S 0.00000 0.24471 0.25825 1.00000
  S7 S 0.50000 0.24406 0.00000 1.00000
  S8 S 0.50000 0.75594 0.00000 1.00000
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