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LaY2

Alexandria ALEX

Alex-ID: agm006211981 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
LaY2
Alex-ID
agm006211981
Elements
2
Sites
24
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
809.75
ų
Cell a
10.4622
Å
Cell b
10.4622
Å
Cell c
10.4622
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaY2
Y
16.00 · 66.7%
La
8.00 · 33.3%

Energy & Stability

Energy above hull
0.2110
eV/atom
Formation energy
0.1970
eV/atom
Corrected total energy
-138.1010
eV
Raw total energy
-138.1010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.3762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_6646_spg141

Decomposition

LaY2

Computed at

2023-11-20 09:50:41.388289

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: agm006211981).

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 agm006211981
data_agm006211981
_cell_length_a     10.46219
_cell_length_b     10.46219
_cell_length_c     10.46219
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       809.75282
_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
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.50000 0.50000 0.50000 1.00000
  Y5 Y 0.31212 0.81212 0.93788 1.00000
  Y6 Y 0.93788 0.81212 0.31212 1.00000
  Y7 Y 0.93788 0.81212 0.93788 1.00000
  Y8 Y 0.31212 0.43788 0.31212 1.00000
  Y9 Y 0.31212 0.43788 0.93788 1.00000
  Y10 Y 0.93788 0.43788 0.31212 1.00000
  Y11 Y 0.68788 0.18788 0.06212 1.00000
  Y12 Y 0.06212 0.18788 0.68788 1.00000
  Y13 Y 0.06212 0.18788 0.06212 1.00000
  Y14 Y 0.68788 0.56212 0.68788 1.00000
  Y15 Y 0.68788 0.56212 0.06212 1.00000
  Y16 Y 0.06212 0.56212 0.68788 1.00000
  La1 La 0.72057 0.83829 0.72057 1.00000
  La2 La 0.33829 0.22057 0.72057 1.00000
  La3 La 0.72057 0.22057 0.33829 1.00000
  La4 La 0.72057 0.22057 0.72057 1.00000
  La5 La 0.27943 0.16171 0.27943 1.00000
  La6 La 0.66171 0.77943 0.27943 1.00000
  La7 La 0.27943 0.77943 0.66171 1.00000
  La8 La 0.27943 0.77943 0.27943 1.00000
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