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La3PrY8

Alexandria ALEX

Alex-ID: agm016550845 · Space group: Pm (#6)

Basic Information

Formula
La3PrY8
Alex-ID
agm016550845
Elements
3
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
406.07
ų
Cell a
9.0143
Å
Cell b
3.6603
Å
Cell c
12.6576
Å
α angle
90.00
°
β angle
103.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3PrY8
La
3.00 · 25.0%
Pr
1.00 · 8.3%
Y
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
0.0049
eV/atom
Corrected total energy
-71.2121
eV
Raw total energy
-71.2121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
18.5480
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_427_spg8

Decomposition

PrY2 LaY2

Computed at

2025-03-02 05:48:15

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: agm016550845).

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 agm016550845
data_agm016550845
_cell_length_a     9.01428
_cell_length_b     3.66027
_cell_length_c     12.65757
_cell_angle_alpha  90.00000
_cell_angle_beta   103.51353
_cell_angle_gamma  90.00000
_cell_volume       406.07030
_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 0.99917 0.00000 0.12611 1.00000
  La2 La 0.66913 0.00000 0.73577 1.00000
  La3 La 0.00740 0.50000 0.87483 1.00000
  Pr1 Pr 0.33669 0.50000 0.26535 1.00000
  Y1 Y 0.34139 0.00000 0.01521 1.00000
  Y2 Y 0.00060 0.50000 0.37835 1.00000
  Y3 Y 0.66904 0.00000 0.23791 1.00000
  Y4 Y 0.66775 0.50000 0.48397 1.00000
  Y5 Y 0.33582 0.00000 0.51514 1.00000
  Y6 Y 0.33460 0.50000 0.76250 1.00000
  Y7 Y 0.66408 0.50000 0.98657 1.00000
  Y8 Y 0.00467 0.00000 0.62172 1.00000
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