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Ce3EuRu2

Alexandria ALEX

Alex-ID: agm102149367 · Space group: P-3m1 (#164)

Basic Information

Formula
Ce3EuRu2
Alex-ID
agm102149367
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
166.40
ų
Cell a
7.0427
Å
Cell b
7.0427
Å
Cell c
3.8617
Å
α angle
90.04
°
β angle
89.96
°
γ angle
119.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3EuRu2
Ce
3.00 · 50.0%
Eu
1.00 · 16.7%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1051
eV/atom
Formation energy
-0.1900
eV/atom
Corrected total energy
-47.7677
eV
Raw total energy
-47.7677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
15.4500
Total magnetisation
6.7196
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Ce4Ru3 Ce16Ru9 Eu

Computed at

2025-05-16 19:54:51

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: agm102149367).

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 agm102149367
data_agm102149367
_cell_length_a     7.04267
_cell_length_b     7.04267
_cell_length_c     3.86173
_cell_angle_alpha  90.04328
_cell_angle_beta   89.95672
_cell_angle_gamma  119.68546
_cell_volume       166.40056
_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 0.50000 0.00000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Eu1 Eu 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.33232 0.66768 0.92723 1.00000
  Ru2 Ru 0.66768 0.33232 0.07277 1.00000
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