Sm9Al(GeSe7)3

Alexandria ALEX

Alex-ID: agm021013334 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula

Sm9Al(GeSe7)3

Alex-ID

agm021013334

Elements

Sites

Space group

R3 (#146)

Crystal system

trigonal

Volume

1,753.36

Å³

Cell a

12.1478

Cell b

12.1478

Cell c

12.1478

α angle

96.65

β angle

96.65

γ angle

96.65

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sm9Al(GeSe7)3

18.00 · 26.5%

2.00 · 2.9%

6.00 · 8.8%

42.00 · 61.8%

Energy & Stability

Energy above hull

0.0030

eV/atom

Formation energy

-1.3825

eV/atom

Corrected total energy

-360.8363

Raw total energy

-360.8363

Electronic Structure

Indirect band gap

1.4425

Direct band gap

1.5803

DOS at Fermi level

-0.0006

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C9D21_0_spg146

Decomposition

Sm3AlSe6 GeSe2 Sm2Se3

Computed at

2024-12-04 20:14:07

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: agm021013334).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm021013334
data_agm021013334
_cell_length_a     12.14781
_cell_length_b     12.14781
_cell_length_c     12.14781
_cell_angle_alpha  96.65094
_cell_angle_beta   96.65094
_cell_angle_gamma  96.65094
_cell_volume       1753.35790
_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 0.66601 0.88368 0.02941 1.00000
  Sm2 Sm 0.98415 0.21376 0.34711 1.00000
  Sm3 Sm 0.33926 0.55425 0.68311 1.00000
  Sm4 Sm 0.55425 0.68311 0.33926 1.00000
  Sm5 Sm 0.88368 0.02941 0.66601 1.00000
  Sm6 Sm 0.21376 0.34711 0.98415 1.00000
  Sm7 Sm 0.34711 0.98415 0.21376 1.00000
  Sm8 Sm 0.68311 0.33926 0.55425 1.00000
  Sm9 Sm 0.02941 0.66601 0.88368 1.00000
  Sm10 Sm 0.55380 0.32720 0.19100 1.00000
  Sm11 Sm 0.87807 0.65605 0.51476 1.00000
  Sm12 Sm 0.21263 0.99795 0.86823 1.00000
  Sm13 Sm 0.65605 0.51476 0.87807 1.00000
  Sm14 Sm 0.99795 0.86823 0.21263 1.00000
  Sm15 Sm 0.32720 0.19100 0.55380 1.00000
  Sm16 Sm 0.86823 0.21263 0.99795 1.00000
  Sm17 Sm 0.19100 0.55380 0.32720 1.00000
  Sm18 Sm 0.51476 0.87807 0.65605 1.00000
  Al1 Al 0.75928 0.75928 0.75928 1.00000
  Al2 Al 0.25898 0.25898 0.25898 1.00000
  Ge1 Ge 0.04887 0.38650 0.71269 1.00000
  Ge2 Ge 0.38650 0.71269 0.04887 1.00000
  Ge3 Ge 0.71269 0.04887 0.38650 1.00000
  Ge4 Ge 0.55187 0.21314 0.88255 1.00000
  Ge5 Ge 0.88255 0.55187 0.21314 1.00000
  Ge6 Ge 0.21314 0.88255 0.55187 1.00000
  Se1 Se 0.49088 0.38868 0.65436 1.00000
  Se2 Se 0.81897 0.72121 0.96031 1.00000
  Se3 Se 0.15956 0.06924 0.31555 1.00000
  Se4 Se 0.72121 0.96031 0.81897 1.00000
  Se5 Se 0.06924 0.31555 0.15956 1.00000
  Se6 Se 0.38868 0.65436 0.49088 1.00000
  Se7 Se 0.31555 0.15956 0.06924 1.00000
  Se8 Se 0.65436 0.49088 0.38868 1.00000
  Se9 Se 0.96031 0.81897 0.72121 1.00000
  Se10 Se 0.03343 0.13473 0.87004 1.00000
  Se11 Se 0.35057 0.44285 0.20408 1.00000
  Se12 Se 0.69930 0.79588 0.54906 1.00000
  Se13 Se 0.79588 0.54906 0.69930 1.00000
  Se14 Se 0.13473 0.87004 0.03343 1.00000
  Se15 Se 0.44285 0.20408 0.35057 1.00000
  Se16 Se 0.20408 0.35057 0.44285 1.00000
  Se17 Se 0.54906 0.69930 0.79588 1.00000
  Se18 Se 0.87004 0.03343 0.13473 1.00000
  Se19 Se 0.26089 0.58567 0.91760 1.00000
  Se20 Se 0.58567 0.91760 0.26089 1.00000
  Se21 Se 0.91760 0.26089 0.58567 1.00000
  Se22 Se 0.41892 0.08520 0.75967 1.00000
  Se23 Se 0.75967 0.41892 0.08520 1.00000
  Se24 Se 0.08520 0.75967 0.41892 1.00000
  Se25 Se 0.08820 0.56743 0.65470 1.00000
  Se26 Se 0.42143 0.89664 0.99446 1.00000
  Se27 Se 0.74050 0.23286 0.33202 1.00000
  Se28 Se 0.23286 0.33202 0.74050 1.00000
  Se29 Se 0.56743 0.65470 0.08820 1.00000
  Se30 Se 0.89664 0.99446 0.42143 1.00000
  Se31 Se 0.99446 0.42143 0.89664 1.00000
  Se32 Se 0.33202 0.74050 0.23286 1.00000
  Se33 Se 0.65470 0.08820 0.56743 1.00000
  Se34 Se 0.62922 0.13887 0.04443 1.00000
  Se35 Se 0.95787 0.47381 0.37457 1.00000
  Se36 Se 0.28159 0.80802 0.71796 1.00000
  Se37 Se 0.47381 0.37457 0.95787 1.00000
  Se38 Se 0.80802 0.71796 0.28159 1.00000
  Se39 Se 0.13887 0.04443 0.62922 1.00000
  Se40 Se 0.71796 0.28159 0.80802 1.00000
  Se41 Se 0.04443 0.62922 0.13887 1.00000
  Se42 Se 0.37457 0.95787 0.47381 1.00000

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