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YZn11Co

Alexandria ALEX

Alex-ID: agm005694849 · Space group: C2/m (#12)

Basic Information

Formula
YZn11Co
Alex-ID
agm005694849
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.45
ų
Cell a
5.0654
Å
Cell b
6.7537
Å
Cell c
6.7831
Å
α angle
81.92
°
β angle
68.08
°
γ angle
67.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YZn11Co
Y
1.00 · 7.7%
Zn
11.00 · 84.6%
Co
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
-0.1712
eV/atom
Corrected total energy
-29.8733
eV
Raw total energy
-29.8733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
5.9580
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

Y(Zn10Co)2 Y2Zn17 Co

Computed at

2023-06-29 14:30:07.272215

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: agm005694849).

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 agm005694849
data_agm005694849
_cell_length_a     5.06535
_cell_length_b     6.75367
_cell_length_c     6.78311
_cell_angle_alpha  81.92490
_cell_angle_beta   68.07579
_cell_angle_gamma  67.90059
_cell_volume       199.45104
_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 0.00000 0.00000 1.00000
  Zn1 Zn 0.29054 0.22041 0.21309 1.00000
  Zn2 Zn 0.70946 0.77959 0.78691 1.00000
  Zn3 Zn 0.49637 0.77959 0.21309 1.00000
  Zn4 Zn 0.50363 0.22041 0.78691 1.00000
  Zn5 Zn 0.36936 0.64097 0.65850 1.00000
  Zn6 Zn 0.63064 0.35903 0.34150 1.00000
  Zn7 Zn 0.97214 0.35903 0.65850 1.00000
  Zn8 Zn 0.02786 0.64097 0.34150 1.00000
  Zn9 Zn 0.00000 0.50000 0.00000 1.00000
  Zn10 Zn 0.50000 0.00000 0.50000 1.00000
  Zn11 Zn 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
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