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La3PrY8

Alexandria ALEX

Alex-ID: agm006010261 · Space group: Cm (#8)

Basic Information

Formula
La3PrY8
Alex-ID
agm006010261
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
405.08
ų
Cell a
10.8856
Å
Cell b
7.2680
Å
Cell c
7.2679
Å
α angle
90.04
°
β angle
120.11
°
γ angle
120.11
°

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
0.0360
eV/atom
Formation energy
0.0231
eV/atom
Corrected total energy
-70.9932
eV
Raw total energy
-70.9932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
18.5654
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_361_spg8

Decomposition

PrY2 LaY2

Computed at

2023-09-13 08:49:39

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: agm006010261).

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 agm006010261
data_agm006010261
_cell_length_a     10.88561
_cell_length_b     7.26797
_cell_length_c     7.26785
_cell_angle_alpha  90.03796
_cell_angle_beta   120.10953
_cell_angle_gamma  120.11288
_cell_volume       405.08338
_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 0.66702 0.70854 0.20849 1.00000
  La2 La 0.66702 0.20849 0.70854 1.00000
  La3 La 0.99925 0.70678 0.70677 1.00000
  Pr1 Pr 0.66452 0.70602 0.70602 1.00000
  Y1 Y 0.33362 0.20924 0.20925 1.00000
  Y2 Y 0.33216 0.70688 0.70688 1.00000
  Y3 Y 0.00414 0.71084 0.21204 1.00000
  Y4 Y 0.00413 0.21203 0.71083 1.00000
  Y5 Y 0.00172 0.21033 0.21033 1.00000
  Y6 Y 0.66685 0.20939 0.20939 1.00000
  Y7 Y 0.32979 0.70516 0.20629 1.00000
  Y8 Y 0.32978 0.20629 0.70516 1.00000
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