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La6Y2Cd

Alexandria ALEX

Alex-ID: agm005679169 · Space group: P-1 (#2)

Basic Information

Formula
La6Y2Cd
Alex-ID
agm005679169
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
617.17
ų
Cell a
6.2815
Å
Cell b
12.8502
Å
Cell c
11.1463
Å
α angle
43.75
°
β angle
90.25
°
γ angle
85.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Y2Cd
La
12.00 · 66.7%
Y
4.00 · 22.2%
Cd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-0.0474
eV/atom
Corrected total energy
-87.6816
eV
Raw total energy
-87.6816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
26.7155
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2007_spg2

Decomposition

Y2Cd La7Y YCd

Computed at

2023-07-13 12:42:10.619267

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: agm005679169).

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 agm005679169
data_agm005679169
_cell_length_a     6.28152
_cell_length_b     12.85023
_cell_length_c     11.14628
_cell_angle_alpha  43.75013
_cell_angle_beta   90.25454
_cell_angle_gamma  85.16871
_cell_volume       617.16767
_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 0.64221 0.66487 0.70084 1.00000
  La2 La 0.82452 0.34911 0.47553 1.00000
  La3 La 0.35779 0.33513 0.29915 1.00000
  La4 La 0.17548 0.65090 0.52447 1.00000
  La5 La 0.76100 0.98041 0.26949 1.00000
  La6 La 0.63843 0.66864 0.02090 1.00000
  La7 La 0.23900 0.01959 0.73051 1.00000
  La8 La 0.36157 0.33136 0.97909 1.00000
  La9 La 0.18328 0.65899 0.20929 1.00000
  La10 La 0.25063 0.02215 0.06124 1.00000
  La11 La 0.81673 0.34101 0.79071 1.00000
  La12 La 0.74937 0.97784 0.93876 1.00000
  Y1 Y 0.13481 0.67284 0.85335 1.00000
  Y2 Y 0.25545 0.99749 0.42040 1.00000
  Y3 Y 0.86519 0.32716 0.14665 1.00000
  Y4 Y 0.74455 0.00251 0.57960 1.00000
  Cd1 Cd 0.34530 0.32588 0.64215 1.00000
  Cd2 Cd 0.65470 0.67412 0.35786 1.00000
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