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ZnSiRu

Alexandria ALEX

Alex-ID: agm002024966 · Space group: Cmcm (#63)

Basic Information

Formula
ZnSiRu
Alex-ID
agm002024966
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
159.62
ų
Cell a
4.3999
Å
Cell b
8.2144
Å
Cell c
4.4163
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnSiRu
Ru
4.00 · 33.3%
Zn
4.00 · 33.3%
Si
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1122
eV/atom
Formation energy
-0.3343
eV/atom
Corrected total energy
-67.9198
eV
Raw total energy
-67.9198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0498
eV
DOS at Fermi level
2.1116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4976_spg8

Decomposition

Zn(SiRu)2 Si3Ru2 Zn13Ru

Computed at

2021-11-16 07:02:12

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: agm002024966).

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 agm002024966
data_agm002024966
_cell_length_a     4.39985
_cell_length_b     8.21441
_cell_length_c     4.41632
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.61558
_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 0.00000 0.24295 0.25000 1.00000
  Ru2 Ru 0.00000 0.75705 0.75000 1.00000
  Ru3 Ru 0.50000 0.74295 0.25000 1.00000
  Ru4 Ru 0.50000 0.25705 0.75000 1.00000
  Zn1 Zn 0.00000 0.57155 0.25000 1.00000
  Zn2 Zn 0.00000 0.42845 0.75000 1.00000
  Zn3 Zn 0.50000 0.07155 0.25000 1.00000
  Zn4 Zn 0.50000 0.92845 0.75000 1.00000
  Si1 Si 0.00000 0.90216 0.25000 1.00000
  Si2 Si 0.00000 0.09784 0.75000 1.00000
  Si3 Si 0.50000 0.40216 0.25000 1.00000
  Si4 Si 0.50000 0.59784 0.75000 1.00000
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