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Y2(ZnCo)5

Alexandria ALEX

Alex-ID: agm005657025 · Space group: Pmmm (#47)

Basic Information

Formula
Y2(ZnCo)5
Alex-ID
agm005657025
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
182.29
ų
Cell a
4.0560
Å
Cell b
5.0381
Å
Cell c
8.9209
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2(ZnCo)5
Y
2.00 · 16.7%
Zn
5.00 · 41.7%
Co
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0595
eV/atom
Formation energy
-0.1640
eV/atom
Corrected total energy
-56.9037
eV
Raw total energy
-56.9037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
10.6797
Total magnetisation
4.8813
μB

Additional Information

Prototype ID

A2B5C5_3_spg47

Decomposition

YZn3 Y2Co17 Co

Computed at

2023-06-18 21:56:50.467099

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: agm005657025).

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 agm005657025
data_agm005657025
_cell_length_a     4.05596
_cell_length_b     5.03815
_cell_length_c     8.92089
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.29414
_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 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.50000 0.33115 1.00000
  Zn2 Zn 0.00000 0.00000 0.82334 1.00000
  Zn3 Zn 0.00000 0.00000 0.17666 1.00000
  Zn4 Zn 0.00000 0.50000 0.66885 1.00000
  Zn5 Zn 0.50000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.75367 0.25968 1.00000
  Co3 Co 0.50000 0.24633 0.74032 1.00000
  Co4 Co 0.50000 0.24633 0.25968 1.00000
  Co5 Co 0.50000 0.75367 0.74032 1.00000
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