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La3Pr5Y3

Alexandria ALEX

Alex-ID: agm005681340 · Space group: P-62m (#189)

Basic Information

Formula
La3Pr5Y3
Alex-ID
agm005681340
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
403.06
ų
Cell a
3.4759
Å
Cell b
11.5714
Å
Cell c
11.5714
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pr5Y3
La
3.00 · 27.3%
Pr
5.00 · 45.5%
Y
3.00 · 27.3%

Energy & Stability

Energy above hull
0.3159
eV/atom
Formation energy
0.3077
eV/atom
Corrected total energy
-54.7069
eV
Raw total energy
-54.7068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.3080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_64_spg189

Decomposition

La3Pr5 PrY2 LaY2

Computed at

2023-06-23 01:51:52.420384

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: agm005681340).

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 agm005681340
data_agm005681340
_cell_length_a     3.47590
_cell_length_b     11.57142
_cell_length_c     11.57142
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00002
_cell_angle_gamma  89.99522
_cell_volume       403.06184
_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 0.00000 0.59685 0.00000 1.00000
  La2 La 1.00000 0.00000 0.59685 1.00000
  La3 La 1.00000 0.40315 0.40315 1.00000
  Pr1 Pr 0.50000 0.66667 0.33333 1.00000
  Pr2 Pr 0.50000 0.33333 0.66667 1.00000
  Pr3 Pr 0.50004 0.33696 1.00000 1.00000
  Pr4 Pr 0.49996 0.66304 0.66304 1.00000
  Pr5 Pr 0.50000 1.00000 0.33696 1.00000
  Y1 Y 0.49998 0.84046 0.00000 1.00000
  Y2 Y 0.50002 0.15954 0.15954 1.00000
  Y3 Y 0.50000 0.00000 0.84046 1.00000
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