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Y3(ZnCd)4

Alexandria ALEX

Alex-ID: agm003380452 · Space group: Immm (#71)

Basic Information

Formula
Y3(ZnCd)4
Alex-ID
agm003380452
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
240.89
ų
Cell a
3.5686
Å
Cell b
4.6778
Å
Cell c
14.7223
Å
α angle
80.97
°
β angle
83.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3(ZnCd)4
Y
3.00 · 27.3%
Zn
4.00 · 36.4%
Cd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
-0.2927
eV/atom
Corrected total energy
-31.4157
eV
Raw total energy
-31.4157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3893
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

YZn2Cd YCd2

Computed at

2022-02-09 08:16:16.001708

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: agm003380452).

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 agm003380452
data_agm003380452
_cell_length_a     3.56859
_cell_length_b     4.67782
_cell_length_c     14.72229
_cell_angle_alpha  80.96857
_cell_angle_beta   83.04899
_cell_angle_gamma  89.99618
_cell_volume       240.88634
_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 0.14118 0.64077 0.71804 1.00000
  Y2 Y 0.85885 0.35925 0.28196 1.00000
  Y3 Y 0.00001 0.00001 0.00000 1.00000
  Zn1 Zn 0.54464 0.54486 0.91121 1.00000
  Zn2 Zn 0.45538 0.45516 0.08878 1.00000
  Zn3 Zn 0.31618 0.81647 0.36799 1.00000
  Zn4 Zn 0.68385 0.18356 0.63201 1.00000
  Cd1 Cd 0.59203 0.09182 0.81653 1.00000
  Cd2 Cd 0.26243 0.26275 0.47493 1.00000
  Cd3 Cd 0.73761 0.73728 0.52507 1.00000
  Cd4 Cd 0.40800 0.90821 0.18347 1.00000
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