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Ce3(SmRu)2

Alexandria ALEX

Alex-ID: agm003309727 · Space group: C2/m (#12)

Basic Information

Formula
Ce3(SmRu)2
Alex-ID
agm003309727
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.26
ų
Cell a
3.8010
Å
Cell b
6.1519
Å
Cell c
8.6772
Å
α angle
109.85
°
β angle
90.00
°
γ angle
107.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(SmRu)2
Ce
3.00 · 42.9%
Sm
2.00 · 28.6%
Ru
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0362
eV/atom
Formation energy
-0.2474
eV/atom
Corrected total energy
-47.5322
eV
Raw total energy
-47.5322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0452
eV
DOS at Fermi level
12.5120
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C3_22_spg12

Decomposition

Ce16Ru9 CeSm2Ru Ce

Computed at

2022-02-03 22:54:31.169772

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: agm003309727).

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 agm003309727
data_agm003309727
_cell_length_a     3.80096
_cell_length_b     6.15194
_cell_length_c     8.67716
_cell_angle_alpha  109.84700
_cell_angle_beta   90.00000
_cell_angle_gamma  107.99437
_cell_volume       180.26166
_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 0.00000 1.00000
  Ce2 Ce 0.62102 0.24203 0.43408 1.00000
  Ce3 Ce 0.37898 0.75797 0.56592 1.00000
  Sm1 Sm 0.83792 0.67584 0.19809 1.00000
  Sm2 Sm 0.16208 0.32416 0.80191 1.00000
  Ru1 Ru 0.13010 0.26020 0.21873 1.00000
  Ru2 Ru 0.86990 0.73980 0.78127 1.00000
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