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Sm(BeRu)3

Alexandria ALEX

Alex-ID: agm005404613 · Space group: Pm-3n (#223)

Basic Information

Formula
Sm(BeRu)3
Alex-ID
agm005404613
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
219.77
ų
Cell a
6.0347
Å
Cell b
6.0347
Å
Cell c
6.0347
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(BeRu)3
Ru
6.00 · 42.9%
Sm
2.00 · 14.3%
Be
6.00 · 42.9%

Energy & Stability

Energy above hull
0.6283
eV/atom
Formation energy
0.2647
eV/atom
Corrected total energy
-83.7540
eV
Raw total energy
-83.7540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3882
Total magnetisation
2.3833
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Sm7Ru3 Be3Ru2 SmRu2

Computed at

2022-10-02 21:14:59

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: agm005404613).

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 agm005404613
data_agm005404613
_cell_length_a     6.03474
_cell_length_b     6.03474
_cell_length_c     6.03474
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.77360
_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
  Ru1 Ru 0.00000 0.25000 0.50000 1.00000
  Ru2 Ru 0.00000 0.75000 0.50000 1.00000
  Ru3 Ru 0.50000 0.00000 0.75000 1.00000
  Ru4 Ru 0.75000 0.50000 0.00000 1.00000
  Ru5 Ru 0.50000 0.00000 0.25000 1.00000
  Ru6 Ru 0.25000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.25000 0.00000 0.50000 1.00000
  Be2 Be 0.00000 0.50000 0.25000 1.00000
  Be3 Be 0.50000 0.75000 0.00000 1.00000
  Be4 Be 0.75000 0.00000 0.50000 1.00000
  Be5 Be 0.00000 0.50000 0.75000 1.00000
  Be6 Be 0.50000 0.25000 0.00000 1.00000
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