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Sm8AlSe6

Alexandria ALEX

Alex-ID: agm006019768 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Sm8AlSe6
Alex-ID
agm006019768
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
415.14
ų
Cell a
4.1497
Å
Cell b
10.7479
Å
Cell c
10.7479
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8AlSe6
Sm
8.00 · 53.3%
Al
1.00 · 6.7%
Se
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1967
eV/atom
Formation energy
-1.3083
eV/atom
Corrected total energy
-82.1024
eV
Raw total energy
-82.1024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9269
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C8_81_spg147

Decomposition

Sm2AlSe Sm SmSe

Computed at

2023-08-30 23:59:36.244935

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: agm006019768).

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 agm006019768
data_agm006019768
_cell_length_a     4.14967
_cell_length_b     10.74794
_cell_length_c     10.74794
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       415.13981
_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 0.74955 0.96565 0.28418 1.00000
  Sm2 Sm 0.74955 0.71582 0.68147 1.00000
  Sm3 Sm 0.74955 0.31853 0.03435 1.00000
  Sm4 Sm 0.25045 0.03435 0.71582 1.00000
  Sm5 Sm 0.25045 0.28418 0.31853 1.00000
  Sm6 Sm 0.25045 0.68147 0.96565 1.00000
  Sm7 Sm 0.75002 0.33333 0.66667 1.00000
  Sm8 Sm 0.24998 0.66667 0.33333 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.74801 0.64790 0.13078 1.00000
  Se2 Se 0.74801 0.86922 0.51712 1.00000
  Se3 Se 0.74801 0.48288 0.35210 1.00000
  Se4 Se 0.25199 0.35210 0.86922 1.00000
  Se5 Se 0.25199 0.13078 0.48288 1.00000
  Se6 Se 0.25199 0.51712 0.64790 1.00000
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