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LaY2Cd5

Alexandria ALEX

Alex-ID: agm005962338 · Space group: I4/mmm (#139)

Basic Information

Formula
LaY2Cd5
Alex-ID
agm005962338
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
208.29
ų
Cell a
5.2655
Å
Cell b
5.2655
Å
Cell c
8.3846
Å
α angle
108.30
°
β angle
108.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaY2Cd5
La
1.00 · 12.5%
Y
2.00 · 25.0%
Cd
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-0.3280
eV/atom
Corrected total energy
-25.0952
eV
Raw total energy
-25.0952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_257_spg139

Decomposition

YCd2 LaCd2 YCd

Computed at

2023-09-05 15:33:21

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: agm005962338).

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 agm005962338
data_agm005962338
_cell_length_a     5.26554
_cell_length_b     5.26554
_cell_length_c     8.38457
_cell_angle_alpha  108.30055
_cell_angle_beta   108.30057
_cell_angle_gamma  90.00000
_cell_volume       208.29150
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.73543 0.73543 0.47086 1.00000
  Y2 Y 0.26457 0.26457 0.52914 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.87435 0.37435 0.74871 1.00000
  Cd3 Cd 0.37435 0.87435 0.74871 1.00000
  Cd4 Cd 0.12565 0.62565 0.25129 1.00000
  Cd5 Cd 0.62565 0.12565 0.25129 1.00000
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