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LaY3

Alexandria ALEX

Alex-ID: agm003264705 · Space group: Cmcm (#63)

Basic Information

Formula
LaY3
Alex-ID
agm003264705
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
270.01
ų
Cell a
7.3382
Å
Cell b
7.3489
Å
Cell c
5.7842
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaY3
La
2.00 · 25.0%
Y
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
0.0145
eV/atom
Corrected total energy
-48.5169
eV
Raw total energy
-48.5169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
14.8653
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

LaY2 Y

Computed at

2021-12-03 11:08:52.189203

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: agm003264705).

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 agm003264705
data_agm003264705
_cell_length_a     7.33825
_cell_length_b     7.34886
_cell_length_c     5.78418
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.04782
_cell_volume       270.00718
_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 0.99953 0.49976 0.00000 1.00000
  La2 La 0.33380 0.66690 0.50000 1.00000
  Y1 Y 0.99816 0.99908 0.00000 1.00000
  Y2 Y 0.50183 0.50166 0.00000 1.00000
  Y3 Y 0.50183 0.00017 0.00000 1.00000
  Y4 Y 0.33518 0.16759 0.50000 1.00000
  Y5 Y 0.83150 0.66501 0.50000 1.00000
  Y6 Y 0.83150 0.16649 0.50000 1.00000
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