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CeSm3Ru2

Alexandria ALEX

Alex-ID: agm005692769 · Space group: C2/m (#12)

Basic Information

Formula
CeSm3Ru2
Alex-ID
agm005692769
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
338.40
ų
Cell a
4.1929
Å
Cell b
8.4181
Å
Cell c
10.5335
Å
α angle
71.42
°
β angle
78.52
°
γ angle
75.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm3Ru2
Ce
2.00 · 16.7%
Sm
6.00 · 50.0%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0989
eV/atom
Formation energy
-0.2196
eV/atom
Corrected total energy
-79.9469
eV
Raw total energy
-79.9469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0259
eV
DOS at Fermi level
10.9402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_914_spg12

Decomposition

Sm5Ru2 Ce(SmRu)2 CeSm2Ru

Computed at

2023-08-24 17:01:33.602210

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: agm005692769).

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 agm005692769
data_agm005692769
_cell_length_a     4.19289
_cell_length_b     8.41807
_cell_length_c     10.53347
_cell_angle_alpha  71.42372
_cell_angle_beta   78.51993
_cell_angle_gamma  75.57923
_cell_volume       338.40247
_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 0.44114 0.44908 0.66864 1.00000
  Ce2 Ce 0.55886 0.55092 0.33136 1.00000
  Sm1 Sm 0.05728 0.09026 0.79519 1.00000
  Sm2 Sm 0.94272 0.90974 0.20481 1.00000
  Sm3 Sm 0.66791 0.69271 0.97146 1.00000
  Sm4 Sm 0.33209 0.30729 0.02854 1.00000
  Sm5 Sm 0.79258 0.82015 0.59468 1.00000
  Sm6 Sm 0.20742 0.17985 0.40532 1.00000
  Ru1 Ru 0.86730 0.43726 0.82814 1.00000
  Ru2 Ru 0.13270 0.56274 0.17186 1.00000
  Ru3 Ru 0.61050 0.18495 0.59405 1.00000
  Ru4 Ru 0.38950 0.81505 0.40595 1.00000
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