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YCd3Ni

Alexandria ALEX

Alex-ID: agm005778736 · Space group: P2_1/m (#11)

Basic Information

Formula
YCd3Ni
Alex-ID
agm005778736
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
210.67
ų
Cell a
6.7974
Å
Cell b
5.7416
Å
Cell c
5.4053
Å
α angle
90.00
°
β angle
87.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YCd3Ni
Y
2.00 · 20.0%
Cd
6.00 · 60.0%
Ni
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
-0.2397
eV/atom
Corrected total energy
-32.4323
eV
Raw total energy
-32.4323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0243
eV
DOS at Fermi level
4.5802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5494_spg11

Decomposition

Y11Cd45 YCd3 YCdNi4

Computed at

2023-07-04 23:33:28.013658

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: agm005778736).

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 agm005778736
data_agm005778736
_cell_length_a     6.79738
_cell_length_b     5.74160
_cell_length_c     5.40526
_cell_angle_alpha  90.00000
_cell_angle_beta   87.04180
_cell_angle_gamma  90.00000
_cell_volume       210.67454
_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 0.11683 0.75000 0.64465 1.00000
  Y2 Y 0.88317 0.25000 0.35535 1.00000
  Cd1 Cd 0.70500 0.50183 0.87454 1.00000
  Cd2 Cd 0.29500 0.49817 0.12546 1.00000
  Cd3 Cd 0.70500 0.99817 0.87454 1.00000
  Cd4 Cd 0.29500 0.00183 0.12546 1.00000
  Cd5 Cd 0.61175 0.75000 0.40510 1.00000
  Cd6 Cd 0.38825 0.25000 0.59490 1.00000
  Ni1 Ni 0.96115 0.75000 0.15869 1.00000
  Ni2 Ni 0.03885 0.25000 0.84131 1.00000
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