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La2Sm3DySe6

Alexandria ALEX

Alex-ID: agm035397192 · Space group: C2/m (#12)

Basic Information

Formula
La2Sm3DySe6
Alex-ID
agm035397192
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.25
ų
Cell a
9.4021
Å
Cell b
9.4021
Å
Cell c
8.4243
Å
α angle
76.84
°
β angle
103.16
°
γ angle
154.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm3DySe6
La
2.00 · 16.7%
Sm
3.00 · 25.0%
Dy
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-1.8635
eV/atom
Corrected total energy
-71.9349
eV
Raw total energy
-71.9349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0371
eV
DOS at Fermi level
6.3776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

La4SmSe5 La2Dy3Se5 LaSm4Se5

Computed at

2025-02-26 03:03:24

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: agm035397192).

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 agm035397192
data_agm035397192
_cell_length_a     9.40211
_cell_length_b     9.40211
_cell_length_c     8.42428
_cell_angle_alpha  76.83565
_cell_angle_beta   103.16435
_cell_angle_gamma  154.19059
_cell_volume       315.25407
_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 0.83234 0.16766 0.16723 1.00000
  La2 La 0.16766 0.83234 0.83277 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.16807 0.83193 0.33477 1.00000
  Sm3 Sm 0.83193 0.16807 0.66523 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.33847 0.66153 0.91284 1.00000
  Se2 Se 0.66574 0.33426 0.57619 1.00000
  Se3 Se 0.66153 0.33847 0.08716 1.00000
  Se4 Se 0.99780 0.00220 0.75524 1.00000
  Se5 Se 0.00220 0.99780 0.24476 1.00000
  Se6 Se 0.33426 0.66574 0.42381 1.00000
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