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SmDy2Se3

Alexandria ALEX

Alex-ID: agm017249242 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
SmDy2Se3
Alex-ID
agm017249242
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
588.16
ų
Cell a
5.7891
Å
Cell b
8.2691
Å
Cell c
12.2866
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy2Se3
Sm
4.00 · 16.7%
Dy
8.00 · 33.3%
Se
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-1.7656
eV/atom
Corrected total energy
-139.9853
eV
Raw total energy
-139.9853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
10.5941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_359_spg14

Decomposition

SmDy4Se5 Sm4DySe5

Computed at

2024-12-06 05:18:23

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: agm017249242).

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 agm017249242
data_agm017249242
_cell_length_a     5.78906
_cell_length_b     8.26910
_cell_length_c     12.28660
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       588.16410
_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
  Sm1 Sm 0.25000 0.88151 0.07713 1.00000
  Sm2 Sm 0.25000 0.38151 0.42287 1.00000
  Sm3 Sm 0.75000 0.61849 0.57713 1.00000
  Sm4 Sm 0.75000 0.11849 0.92287 1.00000
  Dy1 Dy 0.25000 0.87671 0.75849 1.00000
  Dy2 Dy 0.25000 0.37671 0.74151 1.00000
  Dy3 Dy 0.25000 0.86764 0.41473 1.00000
  Dy4 Dy 0.25000 0.36764 0.08527 1.00000
  Dy5 Dy 0.75000 0.63236 0.91473 1.00000
  Dy6 Dy 0.75000 0.13236 0.58527 1.00000
  Dy7 Dy 0.75000 0.62329 0.25849 1.00000
  Dy8 Dy 0.75000 0.12329 0.24151 1.00000
  Se1 Se 0.25000 0.63691 0.58853 1.00000
  Se2 Se 0.25000 0.13691 0.91147 1.00000
  Se3 Se 0.25000 0.61530 0.91545 1.00000
  Se4 Se 0.25000 0.11530 0.58455 1.00000
  Se5 Se 0.25000 0.62448 0.24626 1.00000
  Se6 Se 0.25000 0.12448 0.25374 1.00000
  Se7 Se 0.75000 0.87552 0.74626 1.00000
  Se8 Se 0.75000 0.37552 0.75374 1.00000
  Se9 Se 0.75000 0.88470 0.41545 1.00000
  Se10 Se 0.75000 0.38470 0.08455 1.00000
  Se11 Se 0.75000 0.86309 0.08853 1.00000
  Se12 Se 0.75000 0.36309 0.41147 1.00000
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