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SmZn3Ru

Alexandria ALEX

Alex-ID: agm005875673 · Space group: Cmcm (#63)

Basic Information

Formula
SmZn3Ru
Alex-ID
agm005875673
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
183.31
ų
Cell a
5.2819
Å
Cell b
5.7029
Å
Cell c
6.7204
Å
α angle
115.11
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmZn3Ru
Sm
2.00 · 20.0%
Zn
6.00 · 60.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0680
eV/atom
Formation energy
-0.2057
eV/atom
Corrected total energy
-37.7247
eV
Raw total energy
-37.7247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
6.0259
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_182_spg63

Decomposition

SmZn3 Ru

Computed at

2023-07-06 05:58:55.965763

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: agm005875673).

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 agm005875673
data_agm005875673
_cell_length_a     5.28195
_cell_length_b     5.70286
_cell_length_c     6.72037
_cell_angle_alpha  115.10618
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.30737
_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 0.25000 0.39745 0.79491 1.00000
  Sm2 Sm 0.75000 0.60255 0.20509 1.00000
  Zn1 Zn 0.25000 0.81119 0.62238 1.00000
  Zn2 Zn 0.75000 0.18881 0.37762 1.00000
  Zn3 Zn 0.25000 0.38252 0.29125 1.00000
  Zn4 Zn 0.75000 0.61748 0.70875 1.00000
  Zn5 Zn 0.25000 0.90873 0.29125 1.00000
  Zn6 Zn 0.75000 0.09127 0.70875 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.00000 1.00000
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