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Y2Zn4Cd

Alexandria ALEX

Alex-ID: agm044761702 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Y2Zn4Cd
Alex-ID
agm044761702
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
142.08
ų
Cell a
8.2386
Å
Cell b
8.2386
Å
Cell c
8.2386
Å
α angle
32.32
°
β angle
32.32
°
γ angle
32.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Zn4Cd
Y
2.00 · 28.6%
Zn
4.00 · 57.1%
Cd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-0.3346
eV/atom
Corrected total energy
-21.3047
eV
Raw total energy
-21.3047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1017
eV
DOS at Fermi level
5.2381
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_981_spg12

Decomposition

YZn2Cd YZn2

Computed at

2025-04-19 23:01:26

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: agm044761702).

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 agm044761702
data_agm044761702
_cell_length_a     8.23859
_cell_length_b     8.23859
_cell_length_c     8.23859
_cell_angle_alpha  32.31849
_cell_angle_beta   32.31849
_cell_angle_gamma  32.31849
_cell_volume       142.07912
_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 0.57220 0.57220 0.57220 1.00000
  Y2 Y 0.42780 0.42780 0.42780 1.00000
  Zn1 Zn 0.17421 0.17421 0.17421 1.00000
  Zn2 Zn 0.82579 0.82579 0.82579 1.00000
  Zn3 Zn 0.70286 0.70286 0.70286 1.00000
  Zn4 Zn 0.29714 0.29714 0.29714 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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