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ZnSiRu

Alexandria ALEX

Alex-ID: agm002024964 · Space group: Pm (#6)

Basic Information

Formula
ZnSiRu
Alex-ID
agm002024964
Elements
3
Sites
6
Space group
Pm (#6)
Crystal system
monoclinic
Volume
82.02
ų
Cell a
3.1017
Å
Cell b
3.0483
Å
Cell c
8.7044
Å
α angle
90.00
°
β angle
94.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnSiRu
Ru
2.00 · 33.3%
Zn
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1347
eV/atom
Formation energy
-0.3118
eV/atom
Corrected total energy
-33.8248
eV
Raw total energy
-33.8248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1850
eV
DOS at Fermi level
0.8125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4728_spg6

Decomposition

Zn(SiRu)2 Si3Ru2 Zn13Ru

Computed at

2021-11-16 07:04:01

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: agm002024964).

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 agm002024964
data_agm002024964
_cell_length_a     3.10172
_cell_length_b     3.04834
_cell_length_c     8.70441
_cell_angle_alpha  90.00000
_cell_angle_beta   94.76567
_cell_angle_gamma  90.00000
_cell_volume       82.01645
_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 0.34403 0.00000 0.53017 1.00000
  Ru2 Ru 0.50679 0.00000 0.19296 1.00000
  Zn1 Zn 0.42830 0.00000 0.87737 1.00000
  Zn2 Zn 0.89186 0.50000 0.71815 1.00000
  Si1 Si 0.81503 0.50000 0.40043 1.00000
  Si2 Si 0.96060 0.50000 0.05670 1.00000
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