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La8(PrY)3

Alexandria ALEX

Alex-ID: agm005689850 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
La8(PrY)3
Alex-ID
agm005689850
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
497.72
ų
Cell a
5.7702
Å
Cell b
9.9701
Å
Cell c
9.9701
Å
α angle
102.15
°
β angle
73.18
°
γ angle
73.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8(PrY)3
La
8.00 · 57.1%
Pr
3.00 · 21.4%
Y
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1026
eV/atom
Formation energy
0.0930
eV/atom
Corrected total energy
-71.8589
eV
Raw total energy
-71.8589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0439
eV
DOS at Fermi level
18.0107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

La5Pr La2Pr LaY2

Computed at

2023-06-29 12:17:47.001448

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: agm005689850).

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 agm005689850
data_agm005689850
_cell_length_a     5.77024
_cell_length_b     9.97007
_cell_length_c     9.97007
_cell_angle_alpha  102.14739
_cell_angle_beta   73.17928
_cell_angle_gamma  73.17930
_cell_volume       497.72286
_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 0.65578 0.11373 0.57470 1.00000
  La2 La 0.34422 0.88627 0.42530 1.00000
  La3 La 0.65578 0.57470 0.11373 1.00000
  La4 La 0.34422 0.42530 0.88627 1.00000
  La5 La 0.83825 0.76856 0.55494 1.00000
  La6 La 0.16175 0.23144 0.44506 1.00000
  La7 La 0.83825 0.55494 0.76856 1.00000
  La8 La 0.16175 0.44506 0.23144 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.80389 0.19611 0.19611 1.00000
  Pr3 Pr 0.19611 0.80389 0.80389 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.82214 0.17786 1.00000
  Y3 Y 1.00000 0.17786 0.82214 1.00000
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