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Sm4ZnRu

Alexandria ALEX

Alex-ID: agm005802417 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Sm4ZnRu
Alex-ID
agm005802417
Elements
3
Sites
24
Space group
F-43m (#216)
Crystal system
cubic
Volume
641.02
ų
Cell a
9.6782
Å
Cell b
9.6782
Å
Cell c
9.6782
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4ZnRu
Sm
16.00 · 66.7%
Zn
4.00 · 16.7%
Ru
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-0.2463
eV/atom
Corrected total energy
-123.7034
eV
Raw total energy
-123.7034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.0126
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_183_spg216

Decomposition

Sm5Ru2 Sm4Zn3 Sm3Ru

Computed at

2023-07-31 16:50:27.670540

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: agm005802417).

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 agm005802417
data_agm005802417
_cell_length_a     9.67822
_cell_length_b     9.67821
_cell_length_c     9.67821
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00002
_cell_angle_gamma  60.00002
_cell_volume       641.01858
_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 0.40096 0.40096 0.40096 1.00000
  Sm2 Sm 0.79713 0.40096 0.40096 1.00000
  Sm3 Sm 0.40096 0.79713 0.40096 1.00000
  Sm4 Sm 0.40096 0.40096 0.79713 1.00000
  Sm5 Sm 0.55718 0.55718 0.94282 1.00000
  Sm6 Sm 0.94282 0.94282 0.55718 1.00000
  Sm7 Sm 0.55718 0.94282 0.55718 1.00000
  Sm8 Sm 0.94282 0.55718 0.94282 1.00000
  Sm9 Sm 0.94282 0.55718 0.55718 1.00000
  Sm10 Sm 0.55718 0.94282 0.94282 1.00000
  Sm11 Sm 0.18805 0.18805 0.81195 1.00000
  Sm12 Sm 0.81195 0.81195 0.18805 1.00000
  Sm13 Sm 0.18805 0.81195 0.18805 1.00000
  Sm14 Sm 0.81195 0.18805 0.81195 1.00000
  Sm15 Sm 0.81195 0.18805 0.18805 1.00000
  Sm16 Sm 0.18805 0.81195 0.81195 1.00000
  Zn1 Zn 0.17326 0.17326 0.17326 1.00000
  Zn2 Zn 0.48023 0.17326 0.17326 1.00000
  Zn3 Zn 0.17326 0.48023 0.17326 1.00000
  Zn4 Zn 0.17326 0.17326 0.48023 1.00000
  Ru1 Ru 0.61175 0.61175 0.61175 1.00000
  Ru2 Ru 0.16475 0.61175 0.61175 1.00000
  Ru3 Ru 0.61175 0.16475 0.61175 1.00000
  Ru4 Ru 0.61175 0.61175 0.16475 1.00000
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