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Y4ZnCo

Alexandria ALEX

Alex-ID: agm005803924 · Space group: C2/c (#15)

Basic Information

Formula
Y4ZnCo
Alex-ID
agm005803924
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
306.91
ų
Cell a
6.0893
Å
Cell b
7.4609
Å
Cell c
7.4609
Å
α angle
110.19
°
β angle
98.66
°
γ angle
98.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4ZnCo
Y
8.00 · 66.7%
Zn
2.00 · 16.7%
Co
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
-0.1722
eV/atom
Corrected total energy
-70.5751
eV
Raw total energy
-70.5751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
14.3707
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Y4ZnCo

Computed at

2023-07-28 03:01:43.981354

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: agm005803924).

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 agm005803924
data_agm005803924
_cell_length_a     6.08932
_cell_length_b     7.46092
_cell_length_c     7.46091
_cell_angle_alpha  110.19257
_cell_angle_beta   98.66441
_cell_angle_gamma  98.66439
_cell_volume       306.90644
_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 0.90944 0.62321 0.78853 1.00000
  Y2 Y 0.03636 0.93549 0.27073 1.00000
  Y3 Y 0.59056 0.21147 0.37679 1.00000
  Y4 Y 0.46364 0.72927 0.06451 1.00000
  Y5 Y 0.53636 0.27073 0.93549 1.00000
  Y6 Y 0.40944 0.78853 0.62321 1.00000
  Y7 Y 0.96364 0.06451 0.72927 1.00000
  Y8 Y 0.09056 0.37679 0.21147 1.00000
  Zn1 Zn 0.75000 0.62676 0.37324 1.00000
  Zn2 Zn 0.25000 0.37324 0.62676 1.00000
  Co1 Co 0.25000 0.99803 0.00197 1.00000
  Co2 Co 0.75000 0.00197 0.99803 1.00000
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