Navigation

HEAS Data Platform · Materials Science Database

Ce5URu4

Alexandria ALEX

Alex-ID: agm006084516 · Space group: C2/m (#12)

Basic Information

Formula
Ce5URu4
Alex-ID
agm006084516
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.46
ų
Cell a
4.3335
Å
Cell b
6.9247
Å
Cell c
7.9887
Å
α angle
103.88
°
β angle
105.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5URu4
Ce
5.00 · 50.0%
U
1.00 · 10.0%
Ru
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0804
eV/atom
Formation energy
-0.2776
eV/atom
Corrected total energy
-80.8372
eV
Raw total energy
-80.8372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
16.0963
Total magnetisation
0.0329
μB

Additional Information

Prototype ID

AB4C5_488_spg12

Decomposition

Ce2URu3 Ce16Ru9 U

Computed at

2023-10-18 01:29:50

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: agm006084516).

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 agm006084516
data_agm006084516
_cell_length_a     4.33348
_cell_length_b     6.92472
_cell_length_c     7.98866
_cell_angle_alpha  103.88142
_cell_angle_beta   105.73732
_cell_angle_gamma  90.00000
_cell_volume       223.45638
_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 0.18593 0.99461 0.37185 1.00000
  Ce2 Ce 0.16902 0.56428 0.33804 1.00000
  Ce3 Ce 0.83098 0.43572 0.66196 1.00000
  Ce4 Ce 0.50000 0.50000 0.00000 1.00000
  Ce5 Ce 0.81407 0.00539 0.62815 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  Ru1 Ru 0.65533 0.26208 0.31066 1.00000
  Ru2 Ru 0.98601 0.78277 0.97201 1.00000
  Ru3 Ru 0.34467 0.73792 0.68934 1.00000
  Ru4 Ru 0.01399 0.21723 0.02799 1.00000
Get direct link