Navigation

HEAS Data Platform · Materials Science Database

Y2Cd3Cu

Alexandria ALEX

Alex-ID: agm005809525 · Space group: Pmm2 (#25)

Basic Information

Formula
Y2Cd3Cu
Alex-ID
agm005809525
Elements
3
Sites
6
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
139.63
ų
Cell a
3.4675
Å
Cell b
4.8149
Å
Cell c
8.3636
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Cd3Cu
Y
2.00 · 33.3%
Cd
3.00 · 50.0%
Cu
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0509
eV/atom
Formation energy
-0.2593
eV/atom
Corrected total energy
-21.4125
eV
Raw total energy
-21.4125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6798
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2C3_138_spg25

Decomposition

YCdCu4 Y2CdCu2 YCd2

Computed at

2023-08-17 16:27:52.009317

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: agm005809525).

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 agm005809525
data_agm005809525
_cell_length_a     3.46751
_cell_length_b     4.81486
_cell_length_c     8.36358
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       139.63470
_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 0.00000 0.50000 0.02392 1.00000
  Y2 Y 0.00000 0.00000 0.48435 1.00000
  Cd1 Cd 0.50000 0.00000 0.83226 1.00000
  Cd2 Cd 0.50000 0.00000 0.17311 1.00000
  Cd3 Cd 0.50000 0.50000 0.65523 1.00000
  Cu1 Cu 0.50000 0.50000 0.33113 1.00000
Get direct link