Sm12In(SiSe7)4

Alexandria ALEX

Alex-ID: agm021058477 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Sm12In(SiSe7)4

Alex-ID

agm021058477

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,158.37

Å³

Cell a

10.5419

Cell b

12.0190

Cell c

12.1383

α angle

119.63

β angle

115.71

γ angle

90.03

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sm12In(SiSe7)4

12.00 · 26.7%

1.00 · 2.2%

4.00 · 8.9%

28.00 · 62.2%

Energy & Stability

Energy above hull

0.0209

eV/atom

Formation energy

-1.3919

eV/atom

Corrected total energy

-241.5181

Raw total energy

-241.5181

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

18.7230

Total magnetisation

0.0003

μB

Additional Information

Prototype ID

AB4C12D28_0_spg1

Decomposition

Sm10Se19 In2Se3 Sm4(SiSe4)3 Sm2Se3

Computed at

2025-01-01 08:26:46

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: agm021058477).

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 agm021058477
data_agm021058477
_cell_length_a     10.54192
_cell_length_b     12.01905
_cell_length_c     12.13827
_cell_angle_alpha  119.62504
_cell_angle_beta   115.70513
_cell_angle_gamma  90.03066
_cell_volume       1158.36969
_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 0.63847 0.05252 0.86963 1.00000
  Sm2 Sm 0.65009 0.56901 0.87528 1.00000
  Sm3 Sm 0.22428 0.80780 0.34986 1.00000
  Sm4 Sm 0.23245 0.29767 0.36219 1.00000
  Sm5 Sm 0.12682 0.00046 0.76570 1.00000
  Sm6 Sm 0.12733 0.52003 0.77735 1.00000
  Sm7 Sm 0.34657 0.93082 0.12335 1.00000
  Sm8 Sm 0.36270 0.44586 0.13205 1.00000
  Sm9 Sm 0.77064 0.19936 0.63701 1.00000
  Sm10 Sm 0.77460 0.69423 0.65237 1.00000
  Sm11 Sm 0.87655 0.98218 0.22441 1.00000
  Sm12 Sm 0.86805 0.49378 0.22940 1.00000
  In1 In 0.00060 0.23598 0.99989 1.00000
  Si1 Si 0.66655 0.33506 0.33274 1.00000
  Si2 Si 0.66678 0.83604 0.33358 1.00000
  Si3 Si 0.33267 0.74802 0.66272 1.00000
  Si4 Si 0.33420 0.25292 0.67131 1.00000
  Se1 Se 0.66995 0.65107 0.34099 1.00000
  Se2 Se 0.66355 0.14325 0.32591 1.00000
  Se3 Se 0.33310 0.56173 0.66631 1.00000
  Se4 Se 0.33363 0.06222 0.66729 1.00000
  Se5 Se 0.73941 0.82198 0.90749 1.00000
  Se6 Se 0.74615 0.30924 0.90536 1.00000
  Se7 Se 0.16036 0.48289 0.25399 1.00000
  Se8 Se 0.16775 0.99959 0.26144 1.00000
  Se9 Se 0.09085 0.78361 0.83208 1.00000
  Se10 Se 0.09528 0.27694 0.83959 1.00000
  Se11 Se 0.25836 0.16198 0.09076 1.00000
  Se12 Se 0.25682 0.66238 0.09313 1.00000
  Se13 Se 0.83667 0.48806 0.74466 1.00000
  Se14 Se 0.83266 0.98780 0.74120 1.00000
  Se15 Se 0.90850 0.20009 0.16679 1.00000
  Se16 Se 0.90745 0.69769 0.16371 1.00000
  Se17 Se 0.47566 0.78249 0.57682 1.00000
  Se18 Se 0.48523 0.29043 0.59330 1.00000
  Se19 Se 0.10497 0.75084 0.51304 1.00000
  Se20 Se 0.10439 0.25699 0.52740 1.00000
  Se21 Se 0.41196 0.93687 0.89296 1.00000
  Se22 Se 0.41888 0.44546 0.89883 1.00000
  Se23 Se 0.51946 0.45159 0.41549 1.00000
  Se24 Se 0.52059 0.95444 0.41573 1.00000
  Se25 Se 0.89534 0.48451 0.47942 1.00000
  Se26 Se 0.89602 0.98537 0.47956 1.00000
  Se27 Se 0.58419 0.29786 0.10372 1.00000
  Se28 Se 0.58345 0.79590 0.10418 1.00000

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