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LaPrSm5Dy2

Alexandria ALEX

Alex-ID: agm005147449 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
LaPrSm5Dy2
Alex-ID
agm005147449
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
620.60
ų
Cell a
8.7887
Å
Cell b
8.7887
Å
Cell c
10.1575
Å
α angle
115.63
°
β angle
115.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPrSm5Dy2
La
2.00 · 11.1%
Pr
2.00 · 11.1%
Sm
10.00 · 55.6%
Dy
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2749
eV/atom
Formation energy
0.2699
eV/atom
Corrected total energy
-80.2151
eV
Raw total energy
-80.2150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.1520
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

La3Sm5 PrSm4 La3PrSm4 SmDy5

Computed at

2023-01-08 07:44:10.948072

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: agm005147449).

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 agm005147449
data_agm005147449
_cell_length_a     8.78869
_cell_length_b     8.78869
_cell_length_c     10.15753
_cell_angle_alpha  115.63390
_cell_angle_beta   115.63390
_cell_angle_gamma  90.00000
_cell_volume       620.60207
_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 0.25000 0.25000 0.50000 1.00000
  La2 La 0.75000 0.75000 0.50000 1.00000
  Pr1 Pr 0.25000 0.75000 0.50000 1.00000
  Pr2 Pr 0.75000 0.25000 0.50000 1.00000
  Sm1 Sm 0.93521 0.43521 0.26533 1.00000
  Sm2 Sm 0.66988 0.16988 0.73467 1.00000
  Sm3 Sm 0.06479 0.56479 0.73467 1.00000
  Sm4 Sm 0.16988 0.06479 0.73467 1.00000
  Sm5 Sm 0.56479 0.66988 0.73467 1.00000
  Sm6 Sm 0.83012 0.93521 0.26533 1.00000
  Sm7 Sm 0.43521 0.33012 0.26533 1.00000
  Sm8 Sm 0.33012 0.83012 0.26533 1.00000
  Sm9 Sm 0.50000 0.50000 0.00000 1.00000
  Sm10 Sm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.11973 0.38027 0.00000 1.00000
  Dy2 Dy 0.61973 0.11973 1.00000 1.00000
  Dy3 Dy 0.38027 0.88027 0.00000 1.00000
  Dy4 Dy 0.88027 0.61973 0.00000 1.00000
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