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La3SmDy3

Alexandria ALEX

Alex-ID: agm005877426 · Space group: R-3 (#148)

Basic Information

Formula
La3SmDy3
Alex-ID
agm005877426
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
492.01
ų
Cell a
8.3454
Å
Cell b
8.3454
Å
Cell c
8.3454
Å
α angle
69.44
°
β angle
69.44
°
γ angle
69.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3SmDy3
La
6.00 · 42.9%
Sm
2.00 · 14.3%
Dy
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1360
eV/atom
Formation energy
0.1310
eV/atom
Corrected total energy
-64.7995
eV
Raw total energy
-64.7995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0205
eV
DOS at Fermi level
19.0762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_413_spg148

Decomposition

La5Sm LaSm LaDy4

Computed at

2023-08-06 03:55:26.420653

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: agm005877426).

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 agm005877426
data_agm005877426
_cell_length_a     8.34538
_cell_length_b     8.34538
_cell_length_c     8.34538
_cell_angle_alpha  69.43804
_cell_angle_beta   69.43804
_cell_angle_gamma  69.43805
_cell_volume       492.00821
_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 0.73022 0.16529 0.87204 1.00000
  La2 La 0.16529 0.87204 0.73022 1.00000
  La3 La 0.87204 0.73022 0.16529 1.00000
  La4 La 0.12796 0.26978 0.83471 1.00000
  La5 La 0.83471 0.12796 0.26978 1.00000
  La6 La 0.26978 0.83471 0.12796 1.00000
  Sm1 Sm 0.40872 0.40872 0.40872 1.00000
  Sm2 Sm 0.59128 0.59128 0.59128 1.00000
  Dy1 Dy 0.68965 0.55426 0.97487 1.00000
  Dy2 Dy 0.97487 0.68965 0.55426 1.00000
  Dy3 Dy 0.55426 0.97487 0.68965 1.00000
  Dy4 Dy 0.44574 0.02513 0.31035 1.00000
  Dy5 Dy 0.02513 0.31035 0.44574 1.00000
  Dy6 Dy 0.31035 0.44574 0.02513 1.00000
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