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La8Y3

Alexandria ALEX

Alex-ID: agm008317377 · Space group: P1 (#1)

Basic Information

Formula
La8Y3
Alex-ID
agm008317377
Elements
2
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
391.19
ų
Cell a
6.4082
Å
Cell b
8.2341
Å
Cell c
8.2313
Å
α angle
107.09
°
β angle
97.38
°
γ angle
104.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Y3
La
8.00 · 72.7%
Y
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
0.0179
eV/atom
Corrected total energy
-58.6116
eV
Raw total energy
-58.6116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.1159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8_289_spg1

Decomposition

La7Y LaY2

Computed at

2024-05-28 02:25:02.150475

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: agm008317377).

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 agm008317377
data_agm008317377
_cell_length_a     6.40816
_cell_length_b     8.23405
_cell_length_c     8.23131
_cell_angle_alpha  107.09213
_cell_angle_beta   97.37648
_cell_angle_gamma  104.93800
_cell_volume       391.19097
_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 0.18324 0.18098 0.63786 1.00000
  La2 La 0.81698 0.72911 0.36363 1.00000
  La3 La 0.54516 0.63668 0.90878 1.00000
  La4 La 0.27194 0.54618 0.45293 1.00000
  La5 La 0.63701 0.00175 0.72811 1.00000
  La6 La 0.00020 0.45350 0.99993 1.00000
  La7 La 0.36208 0.90812 0.27179 1.00000
  La8 La 0.72874 0.36196 0.54528 1.00000
  Y1 Y 0.45402 0.26941 0.09121 1.00000
  Y2 Y 0.09014 0.82067 0.82083 1.00000
  Y3 Y 0.91051 0.09163 0.17966 1.00000
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