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Ce(URu2)2

Alexandria ALEX

Alex-ID: agm003458299 · Space group: C2 (#5)

Basic Information

Formula
Ce(URu2)2
Alex-ID
agm003458299
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
279.87
ų
Cell a
6.4628
Å
Cell b
6.4626
Å
Cell c
8.0645
Å
α angle
116.58
°
β angle
105.82
°
γ angle
95.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(URu2)2
Ce
2.00 · 14.3%
U
4.00 · 28.6%
Ru
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1761
eV/atom
Formation energy
-0.1878
eV/atom
Corrected total energy
-133.8560
eV
Raw total energy
-133.8560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
19.3436
Total magnetisation
0.8205
μB

Additional Information

Prototype ID

AB2C4_1652_spg5

Decomposition

U4Ru3 Ce2URu3 URu2

Computed at

2022-02-19 15:05:34.692266

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: agm003458299).

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 agm003458299
data_agm003458299
_cell_length_a     6.46282
_cell_length_b     6.46264
_cell_length_c     8.06449
_cell_angle_alpha  116.58469
_cell_angle_beta   105.82107
_cell_angle_gamma  95.81834
_cell_volume       279.86847
_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 0.25515 0.75511 0.50000 1.00000
  Ce2 Ce 0.01076 0.01077 0.00000 1.00000
  U1 U 0.57344 0.46622 0.72585 1.00000
  U2 U 0.74039 0.84761 0.27416 1.00000
  U3 U 0.58972 0.31743 0.25069 1.00000
  U4 U 0.06675 0.33904 0.74931 1.00000
  Ru1 Ru 0.03760 0.24620 0.40332 1.00000
  Ru2 Ru 0.28436 0.55022 0.10449 1.00000
  Ru3 Ru 0.84284 0.63427 0.59666 1.00000
  Ru4 Ru 0.72243 0.05320 0.65764 1.00000
  Ru5 Ru 0.39556 0.06479 0.34236 1.00000
  Ru6 Ru 0.44573 0.17990 0.89552 1.00000
  Ru7 Ru 0.42310 0.77001 0.90787 1.00000
  Ru8 Ru 0.86214 0.51523 0.09214 1.00000
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