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LaY3Cd4

Alexandria ALEX

Alex-ID: agm005923923 · Space group: P4/mmm (#123)

Basic Information

Formula
LaY3Cd4
Alex-ID
agm005923923
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
439.12
ų
Cell a
5.3463
Å
Cell b
7.6842
Å
Cell c
10.6889
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaY3Cd4
Y
6.00 · 37.5%
Cd
8.00 · 50.0%
La
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-0.3317
eV/atom
Corrected total energy
-61.3282
eV
Raw total energy
-61.3282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
18.3853
Total magnetisation
1.1894
μB

Additional Information

Prototype ID

AB3C4_767_spg123

Decomposition

YCd LaCd

Computed at

2023-10-07 23:21:29.701047

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: agm005923923).

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 agm005923923
data_agm005923923
_cell_length_a     5.34628
_cell_length_b     7.68420
_cell_length_c     10.68895
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       439.12202
_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 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Y3 Y 0.50041 0.00000 0.75000 1.00000
  Y4 Y 0.49959 0.00000 0.25000 1.00000
  Y5 Y 0.50037 0.50000 0.75000 1.00000
  Y6 Y 0.49963 0.50000 0.25000 1.00000
  Cd1 Cd 0.50000 0.76207 0.00000 1.00000
  Cd2 Cd 0.50000 0.76207 0.50000 1.00000
  Cd3 Cd 0.50000 0.23793 0.00000 1.00000
  Cd4 Cd 0.50000 0.23793 0.50000 1.00000
  Cd5 Cd 0.00047 0.76206 0.75000 1.00000
  Cd6 Cd 0.99953 0.76206 0.25000 1.00000
  Cd7 Cd 0.99953 0.23794 0.25000 1.00000
  Cd8 Cd 0.00047 0.23794 0.75000 1.00000
  La1 La 0.00000 0.50000 0.00000 1.00000
  La2 La 0.00000 0.50000 0.50000 1.00000
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