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Y2Zn3Cd

Alexandria ALEX

Alex-ID: agm005666871 · Space group: Imm2 (#44)

Basic Information

Formula
Y2Zn3Cd
Alex-ID
agm005666871
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
134.08
ų
Cell a
3.7374
Å
Cell b
4.4821
Å
Cell c
8.5196
Å
α angle
105.25
°
β angle
102.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Zn3Cd
Y
2.00 · 33.3%
Zn
3.00 · 50.0%
Cd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1058
eV/atom
Formation energy
-0.2800
eV/atom
Corrected total energy
-19.3641
eV
Raw total energy
-19.3641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
5.2733
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2045_spg44

Decomposition

YZn2 YZnCd

Computed at

2023-08-25 11:31:10.638341

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: agm005666871).

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 agm005666871
data_agm005666871
_cell_length_a     3.73737
_cell_length_b     4.48210
_cell_length_c     8.51956
_cell_angle_alpha  105.25097
_cell_angle_beta   102.67030
_cell_angle_gamma  89.99999
_cell_volume       134.08173
_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 0.13600 0.13600 0.27201 1.00000
  Y2 Y 0.86218 0.36218 0.72435 1.00000
  Zn1 Zn 0.69962 0.69962 0.39924 1.00000
  Zn2 Zn 0.54557 0.54557 0.09114 1.00000
  Zn3 Zn 0.29585 0.79585 0.59169 1.00000
  Cd1 Cd 0.46078 0.96078 0.92157 1.00000
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