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La3Pr2Y

Alexandria ALEX

Alex-ID: agm034233887 · Space group: Cmmm (#65)

Basic Information

Formula
La3Pr2Y
Alex-ID
agm034233887
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
430.39
ų
Cell a
8.2900
Å
Cell b
8.2900
Å
Cell c
10.4018
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.98
°

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
0.0237
eV/atom
Formation energy
0.0147
eV/atom
Corrected total energy
-61.4498
eV
Raw total energy
-61.4498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
20.6673
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_894_spg12

Decomposition

LaPr La2Pr LaY2

Computed at

2025-04-15 11:03:56

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: agm034233887).

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 agm034233887
data_agm034233887
_cell_length_a     8.28996
_cell_length_b     8.28996
_cell_length_c     10.40177
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.98094
_cell_volume       430.39452
_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 0.33310 0.66690 0.25253 1.00000
  La2 La 0.00000 0.00000 0.74807 1.00000
  La3 La 0.66690 0.33310 0.74747 1.00000
  La4 La 0.33310 0.66690 0.74747 1.00000
  La5 La 0.66690 0.33310 0.25253 1.00000
  La6 La 0.00000 0.00000 0.25193 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.50000 0.00000 1.00000
  Pr3 Pr 0.83364 0.16636 0.00000 1.00000
  Pr4 Pr 0.16636 0.83364 0.00000 1.00000
  Y1 Y 0.83260 0.16740 0.50000 1.00000
  Y2 Y 0.16740 0.83260 0.50000 1.00000
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