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La4PrSmY2

Alexandria ALEX

Alex-ID: agm018211545 · Space group: C2/m (#12)

Basic Information

Formula
La4PrSmY2
Alex-ID
agm018211545
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
562.65
ų
Cell a
7.3851
Å
Cell b
7.3851
Å
Cell c
12.6486
Å
α angle
73.00
°
β angle
107.00
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4PrSmY2
La
8.00 · 50.0%
Pr
2.00 · 12.5%
Sm
2.00 · 12.5%
Y
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
0.0085
eV/atom
Corrected total energy
-84.1504
eV
Raw total energy
-84.1504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
22.1081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_596_spg5

Decomposition

La5Pr LaY2 La2Pr La3PrSm4

Computed at

2025-03-13 02:51:18

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: agm018211545).

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 agm018211545
data_agm018211545
_cell_length_a     7.38507
_cell_length_b     7.38507
_cell_length_c     12.64860
_cell_angle_alpha  72.99955
_cell_angle_beta   107.00045
_cell_angle_gamma  119.94366
_cell_volume       562.64561
_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 0.24839 0.25059 0.24824 1.00000
  La2 La 0.74941 0.75161 0.24824 1.00000
  La3 La 0.25059 0.24839 0.75176 1.00000
  La4 La 0.75161 0.74941 0.75176 1.00000
  La5 La 0.75000 0.25000 0.24745 1.00000
  La6 La 0.75040 0.24960 0.75297 1.00000
  La7 La 0.24960 0.75040 0.24703 1.00000
  La8 La 0.25000 0.75000 0.75255 1.00000
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Y3 Y 0.50000 0.00000 0.00000 1.00000
  Y4 Y 0.00000 0.50000 0.00000 1.00000
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