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Sm6Y2Se3

Alexandria ALEX

Alex-ID: agm005628601 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sm6Y2Se3
Alex-ID
agm005628601
Elements
3
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
334.27
ų
Cell a
3.8853
Å
Cell b
3.8853
Å
Cell c
25.6670
Å
α angle
85.66
°
β angle
85.66
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Y2Se3
Sm
6.00 · 54.5%
Y
2.00 · 18.2%
Se
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0913
eV/atom
Formation energy
-0.8983
eV/atom
Corrected total energy
-61.6201
eV
Raw total energy
-61.6201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
10.6770
Total magnetisation
0.0307
μB

Additional Information

Prototype ID

A2B3C6_232_spg166

Decomposition

Sm4YSe5 Sm2Y Sm

Computed at

2023-06-12 22:42:26.389856

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: agm005628601).

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 agm005628601
data_agm005628601
_cell_length_a     3.88534
_cell_length_b     3.88534
_cell_length_c     25.66702
_cell_angle_alpha  85.65928
_cell_angle_beta   85.65928
_cell_angle_gamma  60.00000
_cell_volume       334.27149
_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 0.07350 0.07350 0.77949 1.00000
  Sm2 Sm 0.92650 0.92650 0.22051 1.00000
  Sm3 Sm 0.18514 0.18514 0.44458 1.00000
  Sm4 Sm 0.81486 0.81486 0.55542 1.00000
  Sm5 Sm 0.35796 0.35796 0.92613 1.00000
  Sm6 Sm 0.64204 0.64204 0.07387 1.00000
  Y1 Y 0.44429 0.44429 0.66712 1.00000
  Y2 Y 0.55571 0.55571 0.33288 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.28460 0.28460 0.14619 1.00000
  Se3 Se 0.71540 0.71540 0.85381 1.00000
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