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Sr3Ce5U3

Alexandria ALEX

Alex-ID: agm008385168 · Space group: P1 (#1)

Basic Information

Formula
Sr3Ce5U3
Alex-ID
agm008385168
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
368.01
ų
Cell a
5.9697
Å
Cell b
6.2791
Å
Cell c
10.0137
Å
α angle
89.51
°
β angle
101.13
°
γ angle
92.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ce5U3
Sr
3.00 · 27.3%
Ce
5.00 · 45.5%
U
3.00 · 27.3%

Energy & Stability

Energy above hull
0.3146
eV/atom
Formation energy
0.3146
eV/atom
Corrected total energy
-65.1422
eV
Raw total energy
-65.1422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
31.8577
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

A3B3C5_232_spg1

Decomposition

Sr Ce U

Computed at

2024-06-28 09:12:09.626421

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: agm008385168).

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 agm008385168
data_agm008385168
_cell_length_a     5.96974
_cell_length_b     6.27914
_cell_length_c     10.01367
_cell_angle_alpha  89.51283
_cell_angle_beta   101.13342
_cell_angle_gamma  92.24439
_cell_volume       368.01362
_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
  Sr1 Sr 0.66666 0.25826 0.32903 1.00000
  Sr2 Sr 0.08873 0.17946 0.08509 1.00000
  Sr3 Sr 0.16011 0.70166 0.35483 1.00000
  Ce1 Ce 0.51080 0.29989 0.87301 1.00000
  Ce2 Ce 0.54330 0.74725 0.01469 1.00000
  Ce3 Ce 0.24961 0.13531 0.58025 1.00000
  Ce4 Ce 0.97680 0.67242 0.93922 1.00000
  Ce5 Ce 0.83961 0.04775 0.67904 1.00000
  U1 U 0.34821 0.84494 0.76803 1.00000
  U2 U 0.03221 0.54598 0.70132 1.00000
  U3 U 0.58396 0.56708 0.67548 1.00000
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