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La2Pr3Y

Alexandria ALEX

Alex-ID: agm035808934 · Space group: C2/m (#12)

Basic Information

Formula
La2Pr3Y
Alex-ID
agm035808934
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
429.01
ų
Cell a
8.2577
Å
Cell b
8.2577
Å
Cell c
10.4486
Å
α angle
90.24
°
β angle
89.76
°
γ angle
142.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr3Y
La
4.00 · 33.3%
Pr
6.00 · 50.0%
Y
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
0.0146
eV/atom
Corrected total energy
-61.1640
eV
Raw total energy
-61.1640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
19.9614
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1135_spg12

Decomposition

La3Pr5 PrY2 LaY2

Computed at

2025-04-15 11:09:51

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: agm035808934).

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 agm035808934
data_agm035808934
_cell_length_a     8.25770
_cell_length_b     8.25770
_cell_length_c     10.44863
_cell_angle_alpha  90.24334
_cell_angle_beta   89.75666
_cell_angle_gamma  142.97736
_cell_volume       429.00654
_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 0.08280 0.91720 0.87487 1.00000
  La2 La 0.91720 0.08280 0.12513 1.00000
  La3 La 0.41702 0.58298 0.87441 1.00000
  La4 La 0.58298 0.41702 0.12559 1.00000
  Pr1 Pr 0.91708 0.08292 0.62273 1.00000
  Pr2 Pr 0.08292 0.91708 0.37727 1.00000
  Pr3 Pr 0.25009 0.74991 0.62256 1.00000
  Pr4 Pr 0.74991 0.25009 0.37744 1.00000
  Pr5 Pr 0.24966 0.75034 0.12811 1.00000
  Pr6 Pr 0.75034 0.24966 0.87189 1.00000
  Y1 Y 0.58334 0.41666 0.62188 1.00000
  Y2 Y 0.41666 0.58334 0.37812 1.00000
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