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Y4CdNi2

Alexandria ALEX

Alex-ID: agm003458331 · Space group: Cc (#9)

Basic Information

Formula
Y4CdNi2
Alex-ID
agm003458331
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
338.35
ų
Cell a
6.7548
Å
Cell b
6.8066
Å
Cell c
8.6503
Å
α angle
108.00
°
β angle
107.76
°
γ angle
102.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4CdNi2
Y
8.00 · 57.1%
Cd
2.00 · 14.3%
Ni
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0997
eV/atom
Formation energy
-0.2650
eV/atom
Corrected total energy
-80.3970
eV
Raw total energy
-80.3970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
13.8077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1460_spg1

Decomposition

Y4CdNi YCd YNi

Computed at

2022-02-18 08:06:43.319312

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: agm003458331).

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 agm003458331
data_agm003458331
_cell_length_a     6.75476
_cell_length_b     6.80662
_cell_length_c     8.65032
_cell_angle_alpha  108.00311
_cell_angle_beta   107.76197
_cell_angle_gamma  102.50188
_cell_volume       338.34698
_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 0.82322 0.26552 0.23844 1.00000
  Y2 Y 0.24654 0.51208 0.10057 1.00000
  Y3 Y 0.96198 0.55186 0.68856 1.00000
  Y4 Y 0.80065 0.02299 0.67319 1.00000
  Y5 Y 0.39609 0.16083 0.39949 1.00000
  Y6 Y 0.37750 0.10016 0.82695 1.00000
  Y7 Y 0.52347 0.61339 0.81132 1.00000
  Y8 Y 0.83449 0.77696 0.26156 1.00000
  Cd1 Cd 0.27704 0.69030 0.48344 1.00000
  Cd2 Cd 0.04393 0.95684 0.01666 1.00000
  Ni1 Ni 0.79351 0.41210 0.93642 1.00000
  Ni2 Ni 0.44836 0.89699 0.08158 1.00000
  Ni3 Ni 0.61616 0.56456 0.41835 1.00000
  Ni4 Ni 0.10706 0.22541 0.56347 1.00000
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