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Y2Zn3Co

Alexandria ALEX

Alex-ID: agm014680382 · Space group: Pmm2 (#25)

Basic Information

Formula
Y2Zn3Co
Alex-ID
agm014680382
Elements
3
Sites
6
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
117.66
ų
Cell a
3.6146
Å
Cell b
4.2969
Å
Cell c
7.5754
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Zn3Co
Y
2.00 · 33.3%
Zn
3.00 · 50.0%
Co
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-0.2996
eV/atom
Corrected total energy
-25.6820
eV
Raw total energy
-25.6820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
4.6078
Total magnetisation
0.1430
μB

Additional Information

Prototype ID

AB2C3_50_spg38

Decomposition

Y2ZnCo2 YCo3 YZn2

Computed at

2025-04-13 15:40:34

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: agm014680382).

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 agm014680382
data_agm014680382
_cell_length_a     3.61460
_cell_length_b     4.29688
_cell_length_c     7.57543
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       117.65783
_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 0.50000 0.50000 0.02989 1.00000
  Y2 Y 0.50000 0.00000 0.47666 1.00000
  Zn1 Zn 0.00000 0.00000 0.83291 1.00000
  Zn2 Zn 0.00000 0.00000 0.16863 1.00000
  Zn3 Zn 0.00000 0.50000 0.65937 1.00000
  Co1 Co 0.00000 0.50000 0.33254 1.00000
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