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Y6ZnRu2

Alexandria ALEX

Alex-ID: agm005799136 · Space group: Immm (#71)

Basic Information

Formula
Y6ZnRu2
Alex-ID
agm005799136
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
460.05
ų
Cell a
8.4412
Å
Cell b
8.4412
Å
Cell c
8.4412
Å
α angle
104.14
°
β angle
112.11
°
γ angle
112.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6ZnRu2
Y
12.00 · 66.7%
Zn
2.00 · 11.1%
Ru
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0389
eV/atom
Formation energy
-0.3026
eV/atom
Corrected total energy
-122.6625
eV
Raw total energy
-122.6625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0290
eV
DOS at Fermi level
17.6932
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Y6Zn5Ru Y3Ru Y5Ru2

Computed at

2023-07-10 20:07:13.346007

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: agm005799136).

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 agm005799136
data_agm005799136
_cell_length_a     8.44120
_cell_length_b     8.44120
_cell_length_c     8.44121
_cell_angle_alpha  104.14480
_cell_angle_beta   112.10881
_cell_angle_gamma  112.28785
_cell_volume       460.04622
_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 0.54152 0.72147 0.82005 1.00000
  Y2 Y 0.45848 0.27853 0.17995 1.00000
  Y3 Y 0.09858 0.27853 0.82005 1.00000
  Y4 Y 0.90142 0.72147 0.17995 1.00000
  Y5 Y 0.80529 0.75633 0.56162 1.00000
  Y6 Y 0.19471 0.24367 0.43838 1.00000
  Y7 Y 0.19471 0.75633 0.95105 1.00000
  Y8 Y 0.80529 0.24367 0.04895 1.00000
  Y9 Y 0.68562 0.35696 0.67135 1.00000
  Y10 Y 0.31438 0.64304 0.32865 1.00000
  Y11 Y 0.31438 0.98573 0.67135 1.00000
  Y12 Y 0.68562 0.01427 0.32865 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.37529 0.87529 1.00000
  Ru2 Ru 0.50000 0.62471 0.12471 1.00000
  Ru3 Ru 0.68127 0.00000 0.68127 1.00000
  Ru4 Ru 0.31873 1.00000 0.31873 1.00000
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