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La2Sm5Dy12

Alexandria ALEX

Alex-ID: agm005659015 · Space group: P-1 (#2)

Basic Information

Formula
La2Sm5Dy12
Alex-ID
agm005659015
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
630.62
ų
Cell a
6.7996
Å
Cell b
13.1035
Å
Cell c
12.4665
Å
α angle
139.61
°
β angle
67.85
°
γ angle
118.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm5Dy12
La
2.00 · 10.5%
Sm
5.00 · 26.3%
Dy
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0903
eV/atom
Formation energy
0.0854
eV/atom
Corrected total energy
-87.0949
eV
Raw total energy
-87.0949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.7528
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C12_413_spg2

Decomposition

La3Sm5 SmDy5 LaSm

Computed at

2023-06-25 22:20:04.241795

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: agm005659015).

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 agm005659015
data_agm005659015
_cell_length_a     6.79963
_cell_length_b     13.10354
_cell_length_c     12.46648
_cell_angle_alpha  139.61162
_cell_angle_beta   67.84670
_cell_angle_gamma  118.79652
_cell_volume       630.62373
_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 0.91975 0.19072 0.11743 1.00000
  La2 La 0.08025 0.80928 0.88257 1.00000
  Sm1 Sm 0.60811 0.74768 0.76160 1.00000
  Sm2 Sm 0.41204 0.77664 0.31580 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.58796 0.22336 0.68420 1.00000
  Sm5 Sm 0.39189 0.25232 0.23840 1.00000
  Dy1 Dy 0.86798 0.03097 0.28148 1.00000
  Dy2 Dy 0.92912 0.64285 0.05707 1.00000
  Dy3 Dy 0.52034 0.61386 0.92810 1.00000
  Dy4 Dy 0.28687 0.61160 0.47746 1.00000
  Dy5 Dy 0.84824 0.59079 0.35790 1.00000
  Dy6 Dy 0.61163 0.03047 0.80633 1.00000
  Dy7 Dy 0.38837 0.96953 0.19367 1.00000
  Dy8 Dy 0.71313 0.38840 0.52254 1.00000
  Dy9 Dy 0.15176 0.40921 0.64210 1.00000
  Dy10 Dy 0.07088 0.35715 0.94293 1.00000
  Dy11 Dy 0.47966 0.38614 0.07190 1.00000
  Dy12 Dy 0.13202 0.96903 0.71852 1.00000
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