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La5Y4

Alexandria ALEX

Alex-ID: agm009250083 · Space group: C2/m (#12)

Basic Information

Formula
La5Y4
Alex-ID
agm009250083
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
314.44
ų
Cell a
8.1962
Å
Cell b
8.1962
Å
Cell c
8.1898
Å
α angle
72.41
°
β angle
72.41
°
γ angle
37.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Y4
La
5.00 · 55.6%
Y
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
0.0262
eV/atom
Corrected total energy
-50.2534
eV
Raw total energy
-50.2534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4381
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A4B5_725_spg2

Decomposition

La7Y LaY2

Computed at

2024-05-17 06:39:23.275793

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: agm009250083).

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 agm009250083
data_agm009250083
_cell_length_a     8.19616
_cell_length_b     8.19616
_cell_length_c     8.18982
_cell_angle_alpha  72.40668
_cell_angle_beta   72.40668
_cell_angle_gamma  37.08467
_cell_volume       314.43748
_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 0.33234 0.33234 0.00269 1.00000
  La2 La 0.66766 0.66766 0.99731 1.00000
  La3 La 0.22205 0.22205 0.66727 1.00000
  La4 La 0.77795 0.77795 0.33273 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.44580 0.44580 0.33796 1.00000
  Y2 Y 0.55420 0.55420 0.66204 1.00000
  Y3 Y 0.10860 0.10860 0.33531 1.00000
  Y4 Y 0.89140 0.89140 0.66469 1.00000
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