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Y3Zn2Ru

Alexandria ALEX

Alex-ID: agm017389803 · Space group: Cmmm (#65)

Basic Information

Formula
Y3Zn2Ru
Alex-ID
agm017389803
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
262.79
ų
Cell a
7.8449
Å
Cell b
7.8449
Å
Cell c
7.1135
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Zn2Ru
Y
6.00 · 50.0%
Zn
4.00 · 33.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-0.3861
eV/atom
Corrected total energy
-67.0765
eV
Raw total energy
-67.0765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0205
eV
DOS at Fermi level
7.4861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

Y3Zn2Ru

Computed at

2024-12-12 11:03:06

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: agm017389803).

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 agm017389803
data_agm017389803
_cell_length_a     7.84489
_cell_length_b     7.84489
_cell_length_c     7.11347
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.10978
_cell_volume       262.79220
_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
  Y1 Y 0.82982 0.17018 0.26420 1.00000
  Y2 Y 0.50000 0.50000 0.74055 1.00000
  Y3 Y 0.17018 0.82982 0.73580 1.00000
  Y4 Y 0.82982 0.17018 0.73580 1.00000
  Y5 Y 0.17018 0.82982 0.26420 1.00000
  Y6 Y 0.50000 0.50000 0.25945 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Zn3 Zn 0.33428 0.66572 0.00000 1.00000
  Zn4 Zn 0.66572 0.33428 0.00000 1.00000
  Ru1 Ru 0.33521 0.66479 0.50000 1.00000
  Ru2 Ru 0.66479 0.33521 0.50000 1.00000
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