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YCd5

Alexandria ALEX

Alex-ID: agm002192581 · Space group: C2/m (#12)

Basic Information

Formula
YCd5
Alex-ID
agm002192581
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.50
ų
Cell a
3.9147
Å
Cell b
6.1202
Å
Cell c
6.6800
Å
α angle
107.64
°
β angle
89.97
°
γ angle
108.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YCd5
Y
1.00 · 16.7%
Cd
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0700
eV/atom
Formation energy
-0.1364
eV/atom
Corrected total energy
-11.8990
eV
Raw total energy
-11.8990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1155
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_61_spg8

Decomposition

Y11Cd45 Cd

Computed at

2018-05-26 11:02:18

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: agm002192581).

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 agm002192581
data_agm002192581
_cell_length_a     3.91472
_cell_length_b     6.12018
_cell_length_c     6.67999
_cell_angle_alpha  107.64029
_cell_angle_beta   89.96746
_cell_angle_gamma  108.84769
_cell_volume       143.49764
_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 0.63898 0.27788 0.77783 1.00000
  Cd1 Cd 0.96920 0.93883 0.95046 1.00000
  Cd2 Cd 0.31476 0.63034 0.11746 1.00000
  Cd3 Cd 0.63872 0.27769 0.27773 1.00000
  Cd4 Cd 0.96324 0.92532 0.43824 1.00000
  Cd5 Cd 0.30843 0.61660 0.60495 1.00000
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