Navigation

HEAS Data Platform · Materials Science Database

Sm6CuSe8

Alexandria ALEX

Alex-ID: agm005996965 · Space group: R-3 (#148)

Basic Information

Formula
Sm6CuSe8
Alex-ID
agm005996965
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
380.71
ų
Cell a
7.7211
Å
Cell b
7.7211
Å
Cell c
7.7211
Å
α angle
68.00
°
β angle
68.00
°
γ angle
68.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6CuSe8
Sm
6.00 · 40.0%
Cu
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1592
eV/atom
Formation energy
-1.6005
eV/atom
Corrected total energy
-84.4333
eV
Raw total energy
-84.4333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_64_spg148

Decomposition

Sm5Se6 Sm2Se3 Cu

Computed at

2023-08-31 03:12:11.720063

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: agm005996965).

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 agm005996965
data_agm005996965
_cell_length_a     7.72111
_cell_length_b     7.72111
_cell_length_c     7.72111
_cell_angle_alpha  67.99746
_cell_angle_beta   67.99746
_cell_angle_gamma  67.99747
_cell_volume       380.71057
_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 0.08097 0.46051 0.69956 1.00000
  Sm2 Sm 0.30044 0.91903 0.53949 1.00000
  Sm3 Sm 0.53949 0.30044 0.91903 1.00000
  Sm4 Sm 0.46051 0.69956 0.08097 1.00000
  Sm5 Sm 0.69956 0.08097 0.46051 1.00000
  Sm6 Sm 0.91903 0.53949 0.30044 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.17997 0.64700 0.90638 1.00000
  Se2 Se 0.09362 0.82003 0.35300 1.00000
  Se3 Se 0.35300 0.09362 0.82003 1.00000
  Se4 Se 0.67129 0.67129 0.67129 1.00000
  Se5 Se 0.32871 0.32871 0.32871 1.00000
  Se6 Se 0.64700 0.90638 0.17997 1.00000
  Se7 Se 0.90638 0.17997 0.64700 1.00000
  Se8 Se 0.82003 0.35300 0.09362 1.00000
Get direct link