Navigation

HEAS Data Platform · Materials Science Database

Sm4CdRu2

Alexandria ALEX

Alex-ID: agm095980262 · Space group: P2/m (#10)

Basic Information

Formula
Sm4CdRu2
Alex-ID
agm095980262
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
198.73
ų
Cell a
5.7432
Å
Cell b
4.2845
Å
Cell c
8.0914
Å
α angle
90.00
°
β angle
86.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4CdRu2
Sm
4.00 · 57.1%
Cd
1.00 · 14.3%
Ru
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1621
eV/atom
Formation energy
-0.1190
eV/atom
Corrected total energy
-39.2023
eV
Raw total energy
-39.2023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0919
eV
DOS at Fermi level
4.1347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

Sm2CdRu Sm7Ru3 SmRu2

Computed at

2025-04-11 12:10:20

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: agm095980262).

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 agm095980262
data_agm095980262
_cell_length_a     5.74317
_cell_length_b     4.28452
_cell_length_c     8.09143
_cell_angle_alpha  90.00000
_cell_angle_beta   86.51108
_cell_angle_gamma  90.00000
_cell_volume       198.73456
_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
  Sm1 Sm 0.68916 0.50000 0.80988 1.00000
  Sm2 Sm 0.74697 0.00000 0.35535 1.00000
  Sm3 Sm 0.25303 0.00000 0.64465 1.00000
  Sm4 Sm 0.31084 0.50000 0.19012 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
Get direct link