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La2SmDy9

Alexandria ALEX

Alex-ID: agm003536733 · Space group: P6/mmm (#191)

Basic Information

Formula
La2SmDy9
Alex-ID
agm003536733
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
391.95
ų
Cell a
3.4973
Å
Cell b
11.3758
Å
Cell c
11.3758
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2SmDy9
La
2.00 · 16.7%
Sm
1.00 · 8.3%
Dy
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0888
eV/atom
Formation energy
0.0839
eV/atom
Corrected total energy
-55.0057
eV
Raw total energy
-55.0057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.9879
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C9_9_spg191

Decomposition

SmDy5 LaSm LaDy4

Computed at

2022-03-18 22:19:30.339872

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: agm003536733).

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 agm003536733
data_agm003536733
_cell_length_a     3.49731
_cell_length_b     11.37578
_cell_length_c     11.37578
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       391.94640
_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 0.00000 0.33333 0.66667 1.00000
  La2 La 0.00000 0.66667 0.33333 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.50000 0.34480 0.17240 1.00000
  Dy5 Dy 0.50000 0.17240 0.82760 1.00000
  Dy6 Dy 0.50000 0.17240 0.34480 1.00000
  Dy7 Dy 0.50000 0.82760 0.65520 1.00000
  Dy8 Dy 0.50000 0.82760 0.17240 1.00000
  Dy9 Dy 0.50000 0.65520 0.82760 1.00000
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