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Sm3(ZnRu)4

Alexandria ALEX

Alex-ID: agm009779360 · Space group: Immm (#71)

Basic Information

Formula
Sm3(ZnRu)4
Alex-ID
agm009779360
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
214.49
ų
Cell a
13.7134
Å
Cell b
13.7134
Å
Cell c
13.7134
Å
α angle
164.41
°
β angle
161.97
°
γ angle
23.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(ZnRu)4
Sm
3.00 · 27.3%
Zn
4.00 · 36.4%
Ru
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1474
eV/atom
Formation energy
-0.1189
eV/atom
Corrected total energy
-57.6944
eV
Raw total energy
-57.6944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
7.6326
Total magnetisation
0.9670
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

SmZn3 SmZnRu Ru

Computed at

2024-04-06 15:00:16

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: agm009779360).

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 agm009779360
data_agm009779360
_cell_length_a     13.71343
_cell_length_b     13.71343
_cell_length_c     13.71343
_cell_angle_alpha  164.41125
_cell_angle_beta   161.96690
_cell_angle_gamma  23.92272
_cell_volume       214.48995
_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 0.14745 0.64745 0.50000 1.00000
  Sm2 Sm 0.85255 0.35255 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.59436 0.09436 0.50000 1.00000
  Zn2 Zn 0.75408 0.75408 0.00000 1.00000
  Zn3 Zn 0.24592 0.24592 0.00000 1.00000
  Zn4 Zn 0.40564 0.90564 0.50000 1.00000
  Ru1 Ru 0.04542 0.04542 0.00000 1.00000
  Ru2 Ru 0.95458 0.95458 0.00000 1.00000
  Ru3 Ru 0.31212 0.81212 0.50000 1.00000
  Ru4 Ru 0.68788 0.18788 0.50000 1.00000
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