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Ce4US10

Alexandria ALEX

Alex-ID: agm005999554 · Space group: I4/m (#87)

Basic Information

Formula
Ce4US10
Alex-ID
agm005999554
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
349.48
ų
Cell a
6.5428
Å
Cell b
8.0072
Å
Cell c
8.0072
Å
α angle
80.39
°
β angle
65.89
°
γ angle
65.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4US10
Ce
4.00 · 26.7%
U
1.00 · 6.7%
S
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-2.1497
eV/atom
Corrected total energy
-108.5433
eV
Raw total energy
-101.9087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.7381
Total magnetisation
2.2890
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Ce8US17 US3

Computed at

2023-08-08 17:21:01.084596

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: agm005999554).

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 agm005999554
data_agm005999554
_cell_length_a     6.54283
_cell_length_b     8.00724
_cell_length_c     8.00724
_cell_angle_alpha  80.39126
_cell_angle_beta   65.88575
_cell_angle_gamma  65.88575
_cell_volume       349.47682
_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 0.40073 0.79913 0.39941 1.00000
  Ce2 Ce 0.80014 0.60059 0.79913 1.00000
  Ce3 Ce 0.19986 0.39941 0.20087 1.00000
  Ce4 Ce 0.59927 0.20087 0.60059 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  S1 S 0.25000 0.50000 0.50000 1.00000
  S2 S 0.65707 0.29361 0.90426 1.00000
  S3 S 0.04932 0.09574 0.29361 1.00000
  S4 S 0.43867 0.90426 0.70639 1.00000
  S5 S 0.85494 0.70639 0.09574 1.00000
  S6 S 0.34293 0.70639 0.09574 1.00000
  S7 S 0.75000 0.50000 0.50000 1.00000
  S8 S 0.14506 0.29361 0.90426 1.00000
  S9 S 0.56133 0.09574 0.29361 1.00000
  S10 S 0.95068 0.90426 0.70639 1.00000
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