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Sm4(SeS)3

Alexandria ALEX

Alex-ID: agm009298929 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
Sm4(SeS)3
Alex-ID
agm009298929
Elements
3
Sites
20
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
490.26
ų
Cell a
4.0172
Å
Cell b
10.8646
Å
Cell c
11.2330
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4(SeS)3
Sm
8.00 · 40.0%
Se
6.00 · 30.0%
S
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-2.1776
eV/atom
Corrected total energy
-127.0476
eV
Raw total energy
-123.0669
eV

Electronic Structure

Indirect band gap
0.3773
eV
Direct band gap
0.3773
eV
DOS at Fermi level
-0.0571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_328_spg26

Decomposition

Sm2Se3 Sm2SeS2

Computed at

2024-04-24 07:39:08.076539

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: agm009298929).

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 agm009298929
data_agm009298929
_cell_length_a     4.01716
_cell_length_b     10.86462
_cell_length_c     11.23303
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       490.26433
_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 0.50000 0.24920 0.68363 1.00000
  Sm2 Sm 0.50000 0.75080 0.18363 1.00000
  Sm3 Sm 0.00000 0.24323 0.30866 1.00000
  Sm4 Sm 0.00000 0.75677 0.80866 1.00000
  Sm5 Sm 0.00000 0.93467 0.49373 1.00000
  Sm6 Sm 0.00000 0.06533 0.99373 1.00000
  Sm7 Sm 0.50000 0.56242 0.51463 1.00000
  Sm8 Sm 0.50000 0.43758 0.01463 1.00000
  Se1 Se 0.00000 0.69272 0.37686 1.00000
  Se2 Se 0.00000 0.30728 0.87686 1.00000
  Se3 Se 0.00000 0.04789 0.73084 1.00000
  Se4 Se 0.00000 0.95211 0.23084 1.00000
  Se5 Se 0.50000 0.44601 0.27344 1.00000
  Se6 Se 0.50000 0.55399 0.77344 1.00000
  S1 S 0.00000 0.37428 0.54252 1.00000
  S2 S 0.00000 0.62572 0.04252 1.00000
  S3 S 0.50000 0.12067 0.45593 1.00000
  S4 S 0.50000 0.87933 0.95593 1.00000
  S5 S 0.50000 0.80433 0.61978 1.00000
  S6 S 0.50000 0.19567 0.11978 1.00000
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