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La6PrY4

Alexandria ALEX

Alex-ID: agm003662819 · Space group: P-6m2 (#187)

Basic Information

Formula
La6PrY4
Alex-ID
agm003662819
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
401.63
ų
Cell a
3.6340
Å
Cell b
11.2968
Å
Cell c
11.2968
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6PrY4
La
6.00 · 54.5%
Pr
1.00 · 9.1%
Y
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1568
eV/atom
Formation energy
0.1461
eV/atom
Corrected total energy
-58.5932
eV
Raw total energy
-58.5932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.9749
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_96_spg187

Decomposition

La5Pr La2Pr LaY2

Computed at

2022-04-08 13:47:23.394399

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: agm003662819).

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 agm003662819
data_agm003662819
_cell_length_a     3.63402
_cell_length_b     11.29677
_cell_length_c     11.29677
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       401.63063
_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 0.52540 0.05081 1.00000
  La2 La 0.50000 0.63696 0.81848 1.00000
  La3 La 0.00000 0.52540 0.47460 1.00000
  La4 La 0.00000 0.94919 0.47460 1.00000
  La5 La 0.50000 0.18152 0.81848 1.00000
  La6 La 0.50000 0.18152 0.36304 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.83854 0.67707 1.00000
  Y2 Y 0.50000 0.32293 0.16146 1.00000
  Y3 Y 0.50000 0.83854 0.16146 1.00000
  Y4 Y 0.00000 0.33333 0.66667 1.00000
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