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Ce2U3S8

Alexandria ALEX

Alex-ID: agm005641237 · Space group: Cmmm (#65)

Basic Information

Formula
Ce2U3S8
Alex-ID
agm005641237
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
300.30
ų
Cell a
4.7078
Å
Cell b
9.4286
Å
Cell c
8.2456
Å
α angle
124.87
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2U3S8
Ce
2.00 · 15.4%
U
3.00 · 23.1%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0970
eV/atom
Formation energy
-1.9991
eV/atom
Corrected total energy
-104.7396
eV
Raw total energy
-99.4319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
23.0683
Total magnetisation
9.9741
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Ce2US5 U2S3

Computed at

2023-06-16 11:12:34.144436

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: agm005641237).

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 agm005641237
data_agm005641237
_cell_length_a     4.70782
_cell_length_b     9.42860
_cell_length_c     8.24560
_cell_angle_alpha  124.86876
_cell_angle_beta   89.99986
_cell_angle_gamma  90.00001
_cell_volume       300.29525
_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 0.50000 0.26538 0.53071 1.00000
  Ce2 Ce 0.50000 0.73462 0.46929 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  U2 U 1.00000 0.27183 0.99996 1.00000
  U3 U 0.00000 0.72817 0.00004 1.00000
  S1 S 0.00000 0.62374 0.24753 1.00000
  S2 S 1.00000 0.37626 0.75247 1.00000
  S3 S 1.00000 0.11530 0.23060 1.00000
  S4 S 0.00000 0.88470 0.76940 1.00000
  S5 S 0.50000 0.64031 0.76135 1.00000
  S6 S 0.50000 0.12101 0.76129 1.00000
  S7 S 0.50000 0.87899 0.23871 1.00000
  S8 S 0.50000 0.35969 0.23865 1.00000
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