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La3Sm5Dy4

Alexandria ALEX

Alex-ID: agm005696407 · Space group: P-1 (#2)

Basic Information

Formula
La3Sm5Dy4
Alex-ID
agm005696407
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
406.25
ų
Cell a
7.2438
Å
Cell b
11.4805
Å
Cell c
13.1022
Å
α angle
151.27
°
β angle
56.47
°
γ angle
129.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Sm5Dy4
La
3.00 · 25.0%
Sm
5.00 · 41.7%
Dy
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
0.0241
eV/atom
Corrected total energy
-56.5261
eV
Raw total energy
-56.5261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0323
eV
DOS at Fermi level
18.0135
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

La3Sm5 SmDy5 LaSm

Computed at

2023-06-29 12:42:10.645813

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: agm005696407).

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 agm005696407
data_agm005696407
_cell_length_a     7.24381
_cell_length_b     11.48046
_cell_length_c     13.10215
_cell_angle_alpha  151.26646
_cell_angle_beta   56.46589
_cell_angle_gamma  129.14448
_cell_volume       406.24510
_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 0.58603 0.16913 0.33504 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  La3 La 0.41397 0.83087 0.66496 1.00000
  Sm1 Sm 0.33410 0.66884 0.83458 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sm3 Sm 0.74749 0.50199 0.00211 1.00000
  Sm4 Sm 0.25251 0.49801 0.99789 1.00000
  Sm5 Sm 0.66590 0.33116 0.16542 1.00000
  Dy1 Dy 0.91787 0.83543 0.66940 1.00000
  Dy2 Dy 0.83447 0.66779 0.83397 1.00000
  Dy3 Dy 0.16553 0.33221 0.16603 1.00000
  Dy4 Dy 0.08213 0.16457 0.33060 1.00000
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