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Sm2Zn6Ru

Alexandria ALEX

Alex-ID: agm005752301 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Zn6Ru
Alex-ID
agm005752301
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.29
ų
Cell a
5.9576
Å
Cell b
5.6671
Å
Cell c
5.8033
Å
α angle
86.68
°
β angle
90.00
°
γ angle
121.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Zn6Ru
Sm
2.00 · 22.2%
Zn
6.00 · 66.7%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-0.2916
eV/atom
Corrected total energy
-29.0170
eV
Raw total energy
-29.0170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0709
eV
DOS at Fermi level
3.8955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2603_spg12

Decomposition

SmZn3 Ru

Computed at

2023-07-10 17:09:54.997614

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: agm005752301).

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 agm005752301
data_agm005752301
_cell_length_a     5.95763
_cell_length_b     5.66706
_cell_length_c     5.80329
_cell_angle_alpha  86.67628
_cell_angle_beta   90.00000
_cell_angle_gamma  121.71112
_cell_volume       166.29360
_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 0.67383 0.34765 0.14903 1.00000
  Sm2 Sm 0.32617 0.65235 0.85097 1.00000
  Zn1 Zn 0.81648 0.18234 0.66977 1.00000
  Zn2 Zn 0.83826 0.67652 0.66606 1.00000
  Zn3 Zn 0.36586 0.18234 0.66977 1.00000
  Zn4 Zn 0.18352 0.81766 0.33023 1.00000
  Zn5 Zn 0.16174 0.32348 0.33394 1.00000
  Zn6 Zn 0.63414 0.81766 0.33023 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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