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Sm2Ag3SbSe6

Alexandria ALEX

Alex-ID: agm004604393 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Ag3SbSe6
Alex-ID
agm004604393
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.25
ų
Cell a
4.2257
Å
Cell b
8.1072
Å
Cell c
9.0702
Å
α angle
99.00
°
β angle
103.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ag3SbSe6
Sm
2.00 · 16.7%
Ag
3.00 · 25.0%
Sb
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
-0.8295
eV/atom
Corrected total energy
-53.0213
eV
Raw total energy
-53.0213
eV

Electronic Structure

Indirect band gap
0.8208
eV
Direct band gap
1.1491
eV
DOS at Fermi level
-0.0438
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_168_spg12

Decomposition

Sm10Se19 Ag2Se Ag Sb2Se3

Computed at

2022-06-29 07:06:48.310019

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: agm004604393).

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 agm004604393
data_agm004604393
_cell_length_a     4.22569
_cell_length_b     8.10723
_cell_length_c     9.07024
_cell_angle_alpha  99.00308
_cell_angle_beta   103.47036
_cell_angle_gamma  90.00000
_cell_volume       298.24782
_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 0.83229 0.68007 0.66459 1.00000
  Sm2 Sm 0.16771 0.31993 0.33541 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.82569 0.19054 0.65138 1.00000
  Ag3 Ag 0.17431 0.80946 0.34862 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.33453 0.93207 0.66907 1.00000
  Se2 Se 0.66415 0.57292 0.32831 1.00000
  Se3 Se 0.66547 0.06793 0.33093 1.00000
  Se4 Se 0.99796 0.24809 0.99592 1.00000
  Se5 Se 0.00204 0.75191 0.00408 1.00000
  Se6 Se 0.33585 0.42708 0.67169 1.00000
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