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La5(PrY)2

Alexandria ALEX

Alex-ID: agm009130557 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
La5(PrY)2
Alex-ID
agm009130557
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
320.59
ų
Cell a
6.3932
Å
Cell b
6.3881
Å
Cell c
8.2730
Å
α angle
75.20
°
β angle
82.65
°
γ angle
80.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(PrY)2
La
5.00 · 55.6%
Pr
2.00 · 22.2%
Y
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
0.0153
eV/atom
Corrected total energy
-46.9933
eV
Raw total energy
-46.9933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1878
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1046_spg2

Decomposition

La2Pr LaY2

Computed at

2024-04-24 17:41:36.883103

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: agm009130557).

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 agm009130557
data_agm009130557
_cell_length_a     6.39318
_cell_length_b     6.38813
_cell_length_c     8.27300
_cell_angle_alpha  75.20182
_cell_angle_beta   82.65416
_cell_angle_gamma  80.15044
_cell_volume       320.59261
_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 0.77854 0.89022 0.44535 1.00000
  La2 La 0.22146 0.10978 0.55465 1.00000
  La3 La 0.88945 0.44189 0.22238 1.00000
  La4 La 0.11055 0.55811 0.77762 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.55638 0.77570 0.88718 1.00000
  Pr2 Pr 0.44362 0.22430 0.11282 1.00000
  Y1 Y 0.66376 0.33337 0.66657 1.00000
  Y2 Y 0.33624 0.66663 0.33343 1.00000
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