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La7Y3Cd

Alexandria ALEX

Alex-ID: agm005961997 · Space group: C2/m (#12)

Basic Information

Formula
La7Y3Cd
Alex-ID
agm005961997
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
397.59
ų
Cell a
6.5574
Å
Cell b
7.8121
Å
Cell c
7.8121
Å
α angle
83.76
°
β angle
88.52
°
γ angle
88.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La7Y3Cd
La
7.00 · 63.6%
Y
3.00 · 27.3%
Cd
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2398
eV/atom
Formation energy
0.1711
eV/atom
Corrected total energy
-52.9228
eV
Raw total energy
-52.9228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
18.3298
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_404_spg12

Decomposition

Y2Cd La7Y

Computed at

2023-08-12 23:40:28.069429

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: agm005961997).

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 agm005961997
data_agm005961997
_cell_length_a     6.55742
_cell_length_b     7.81212
_cell_length_c     7.81213
_cell_angle_alpha  83.76173
_cell_angle_beta   88.52456
_cell_angle_gamma  88.52455
_cell_volume       397.58689
_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 0.19807 0.24458 0.24458 1.00000
  La2 La 0.28426 0.88760 0.53934 1.00000
  La3 La 0.71574 0.46066 0.11240 1.00000
  La4 La 0.28426 0.53934 0.88760 1.00000
  La5 La 0.00000 0.50000 0.50000 1.00000
  La6 La 0.71574 0.11240 0.46066 1.00000
  La7 La 0.80193 0.75542 0.75542 1.00000
  Y1 Y 1.00000 0.83809 0.16191 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Y3 Y 0.00000 0.16191 0.83809 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
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