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YCd5

Alexandria ALEX

Alex-ID: agm008244124 · Space group: P6/mmm (#191)

Basic Information

Formula
YCd5
Alex-ID
agm008244124
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
140.77
ų
Cell a
4.9523
Å
Cell b
4.9523
Å
Cell c
6.6278
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

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

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.1982
eV/atom
Corrected total energy
-12.2702
eV
Raw total energy
-12.2702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7618
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_984_spg1

Decomposition

Y11Cd45 Cd

Computed at

2024-04-24 18:56:58.901733

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: agm008244124).

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 agm008244124
data_agm008244124
_cell_length_a     4.95228
_cell_length_b     4.95228
_cell_length_c     6.62781
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       140.77032
_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 0.00000 0.50000 1.00000
  Cd1 Cd 0.66667 0.33333 0.25255 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Cd3 Cd 0.33333 0.66667 0.74745 1.00000
  Cd4 Cd 0.33333 0.66667 0.25255 1.00000
  Cd5 Cd 0.66667 0.33333 0.74745 1.00000
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