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Sm2Ru

Alexandria ALEX

Alex-ID: agm002236367 · Space group: Pnma (#62)

Basic Information

Formula
Sm2Ru
Alex-ID
agm002236367
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
305.03
ų
Cell a
4.8038
Å
Cell b
7.3282
Å
Cell c
8.6648
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ru
Ru
4.00 · 33.3%
Sm
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-0.2294
eV/atom
Corrected total energy
-77.6448
eV
Raw total energy
-77.6448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0324
eV
DOS at Fermi level
9.0858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_50_spg62

Decomposition

SmRu2 Sm7Ru3

Computed at

2018-07-22 18:02:24

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: agm002236367).

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 agm002236367
data_agm002236367
_cell_length_a     4.80383
_cell_length_b     7.32820
_cell_length_c     8.66480
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       305.03048
_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 0.25000 0.75187 0.40876 1.00000
  Ru2 Ru 0.75000 0.24813 0.59124 1.00000
  Ru3 Ru 0.25000 0.25187 0.09124 1.00000
  Ru4 Ru 0.75000 0.74813 0.90876 1.00000
  Sm1 Sm 0.25000 0.47993 0.83556 1.00000
  Sm2 Sm 0.75000 0.52007 0.16444 1.00000
  Sm3 Sm 0.25000 0.97993 0.66444 1.00000
  Sm4 Sm 0.75000 0.02007 0.33556 1.00000
  Sm5 Sm 0.75000 0.14093 0.91605 1.00000
  Sm6 Sm 0.25000 0.85907 0.08395 1.00000
  Sm7 Sm 0.75000 0.64093 0.58395 1.00000
  Sm8 Sm 0.25000 0.35907 0.41605 1.00000
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