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La2Y5

Alexandria ALEX

Alex-ID: agm008695885 · Space group: C2/m (#12)

Basic Information

Formula
La2Y5
Alex-ID
agm008695885
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.66
ų
Cell a
6.2372
Å
Cell b
6.2372
Å
Cell c
10.8926
Å
α angle
84.64
°
β angle
84.64
°
γ angle
33.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Y5
La
2.00 · 28.6%
Y
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
0.0212
eV/atom
Corrected total energy
-42.0220
eV
Raw total energy
-42.0220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1642
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B5_234_spg12

Decomposition

LaY2 Y

Computed at

2024-05-10 20:55:10.437556

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: agm008695885).

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 agm008695885
data_agm008695885
_cell_length_a     6.23724
_cell_length_b     6.23724
_cell_length_c     10.89263
_cell_angle_alpha  84.64469
_cell_angle_beta   84.64469
_cell_angle_gamma  33.80876
_cell_volume       234.66442
_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 0.28470 0.28470 0.85571 1.00000
  La2 La 0.71530 0.71530 0.14429 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.85793 0.85793 0.56978 1.00000
  Y3 Y 0.14207 0.14207 0.43022 1.00000
  Y4 Y 0.57110 0.57110 0.71102 1.00000
  Y5 Y 0.42890 0.42890 0.28898 1.00000
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