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Ce8URu4

Alexandria ALEX

Alex-ID: agm097883247 · Space group: P1 (#1)

Basic Information

Formula
Ce8URu4
Alex-ID
agm097883247
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
306.53
ų
Cell a
3.6722
Å
Cell b
10.6946
Å
Cell c
9.3249
Å
α angle
58.23
°
β angle
88.33
°
γ angle
80.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8URu4
Ce
8.00 · 61.5%
U
1.00 · 7.7%
Ru
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1256
eV/atom
Formation energy
-0.1545
eV/atom
Corrected total energy
-97.8716
eV
Raw total energy
-97.8716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
28.0049
Total magnetisation
0.8635
μB

Additional Information

Prototype ID

AB4C8_636_spg1

Decomposition

Ce16Ru9 Ce U

Computed at

2025-06-22 13:52:24

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: agm097883247).

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 agm097883247
data_agm097883247
_cell_length_a     3.67224
_cell_length_b     10.69463
_cell_length_c     9.32495
_cell_angle_alpha  58.23372
_cell_angle_beta   88.33400
_cell_angle_gamma  80.65276
_cell_volume       306.53215
_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 0.42766 0.13937 0.31998 1.00000
  Ce2 Ce 0.18916 0.68586 0.21118 1.00000
  Ce3 Ce 0.22834 0.59869 0.65054 1.00000
  Ce4 Ce 0.35015 0.26326 0.60633 1.00000
  Ce5 Ce 0.66724 0.86091 0.35414 1.00000
  Ce6 Ce 0.75896 0.43982 0.20295 1.00000
  Ce7 Ce 0.84344 0.26661 0.94840 1.00000
  Ce8 Ce 0.60359 0.79311 0.79491 1.00000
  U1 U 0.44084 0.96180 0.04137 1.00000
  Ru1 Ru 0.94620 0.02431 0.82230 1.00000
  Ru2 Ru 0.24141 0.50210 0.97020 1.00000
  Ru3 Ru 0.76734 0.48897 0.52367 1.00000
  Ru4 Ru 0.03565 0.97519 0.55404 1.00000
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