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La3Pr2Y

Alexandria ALEX

Alex-ID: agm012124305 · Space group: C2/c (#15)

Basic Information

Formula
La3Pr2Y
Alex-ID
agm012124305
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
431.72
ų
Cell a
9.8139
Å
Cell b
9.8139
Å
Cell c
6.4376
Å
α angle
89.83
°
β angle
90.17
°
γ angle
135.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pr2Y
La
6.00 · 50.0%
Pr
4.00 · 33.3%
Y
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
0.0212
eV/atom
Corrected total energy
-61.3723
eV
Raw total energy
-61.3723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
23.1796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_845_spg15

Decomposition

LaPr La2Pr LaY2

Computed at

2025-04-15 11:03:07

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: agm012124305).

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 agm012124305
data_agm012124305
_cell_length_a     9.81387
_cell_length_b     9.81387
_cell_length_c     6.43755
_cell_angle_alpha  89.83180
_cell_angle_beta   90.16820
_cell_angle_gamma  135.86884
_cell_volume       431.71566
_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 0.37453 0.37453 0.25000 1.00000
  La2 La 0.62547 0.62547 0.75000 1.00000
  La3 La 0.29093 0.95880 0.08343 1.00000
  La4 La 0.95880 0.29093 0.41657 1.00000
  La5 La 0.04120 0.70907 0.58343 1.00000
  La6 La 0.70907 0.04120 0.91657 1.00000
  Pr1 Pr 0.54072 0.20836 0.58449 1.00000
  Pr2 Pr 0.79164 0.45928 0.08449 1.00000
  Pr3 Pr 0.20836 0.54072 0.91551 1.00000
  Pr4 Pr 0.45928 0.79164 0.41551 1.00000
  Y1 Y 0.12369 0.12369 0.75000 1.00000
  Y2 Y 0.87631 0.87631 0.25000 1.00000
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