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La2Ce(Sm2Dy)3

Alexandria ALEX

Alex-ID: agm004655804 · Space group: C2/m (#12)

Basic Information

Formula
La2Ce(Sm2Dy)3
Alex-ID
agm004655804
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
402.68
ų
Cell a
6.2744
Å
Cell b
6.2744
Å
Cell c
12.0037
Å
α angle
95.03
°
β angle
95.03
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ce(Sm2Dy)3
La
2.00 · 16.7%
Ce
1.00 · 8.3%
Sm
6.00 · 50.0%
Dy
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0483
eV/atom
Formation energy
0.0443
eV/atom
Corrected total energy
-57.4090
eV
Raw total energy
-57.4090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
23.0563
Total magnetisation
1.1162
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Sm3Dy5 La3Sm5 Sm Ce

Computed at

2022-06-27 15:32:29.045023

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: agm004655804).

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 agm004655804
data_agm004655804
_cell_length_a     6.27437
_cell_length_b     6.27437
_cell_length_c     12.00366
_cell_angle_alpha  95.02811
_cell_angle_beta   95.02811
_cell_angle_gamma  120.05332
_cell_volume       402.68247
_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 0.33367 0.66633 0.00000 1.00000
  La2 La 0.66633 0.33367 0.00000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.91589 0.58586 0.74651 1.00000
  Sm2 Sm 0.75395 0.75395 0.25371 1.00000
  Sm3 Sm 0.08411 0.41414 0.25349 1.00000
  Sm4 Sm 0.58586 0.91589 0.74651 1.00000
  Sm5 Sm 0.24605 0.24605 0.74629 1.00000
  Sm6 Sm 0.41414 0.08411 0.25349 1.00000
  Dy1 Dy 0.16658 0.83342 0.50000 1.00000
  Dy2 Dy 0.83342 0.16658 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
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