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La8Pr3Y

Alexandria ALEX

Alex-ID: agm017603459 · Space group: P-1 (#2)

Basic Information

Formula
La8Pr3Y
Alex-ID
agm017603459
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
433.97
ų
Cell a
6.4227
Å
Cell b
6.4415
Å
Cell c
11.1460
Å
α angle
107.08
°
β angle
89.68
°
γ angle
99.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Pr3Y
La
8.00 · 66.7%
Pr
3.00 · 25.0%
Y
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
0.0135
eV/atom
Corrected total energy
-60.0727
eV
Raw total energy
-60.0727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
22.4597
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_361_spg8

Decomposition

La5Pr La2Pr LaY2

Computed at

2025-01-22 04:16:13

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: agm017603459).

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 agm017603459
data_agm017603459
_cell_length_a     6.42271
_cell_length_b     6.44147
_cell_length_c     11.14595
_cell_angle_alpha  107.07734
_cell_angle_beta   89.68130
_cell_angle_gamma  99.73320
_cell_volume       433.97490
_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 0.50219 0.99930 0.16667 1.00000
  La2 La 0.75117 0.50134 0.41653 1.00000
  La3 La 0.99600 0.99932 0.33567 1.00000
  La4 La 0.00400 0.00068 0.66433 1.00000
  La5 La 0.24883 0.49866 0.58347 1.00000
  La6 La 0.25259 0.49944 0.91517 1.00000
  La7 La 0.74741 0.50056 0.08483 1.00000
  La8 La 0.49781 0.00070 0.83333 1.00000
  Pr1 Pr 0.24945 0.50191 0.25073 1.00000
  Pr2 Pr 0.75055 0.49809 0.74927 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.00000 0.50000 1.00000
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