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Cs3Sm2InSe6

Alexandria ALEX

Alex-ID: agm004638643 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Sm2InSe6
Alex-ID
agm004638643
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
404.35
ų
Cell a
7.4555
Å
Cell b
7.4555
Å
Cell c
8.7619
Å
α angle
98.19
°
β angle
98.19
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Sm2InSe6
Cs
3.00 · 25.0%
Sm
2.00 · 16.7%
In
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0774
eV/atom
Formation energy
-1.3885
eV/atom
Corrected total energy
-52.3920
eV
Raw total energy
-52.3920
eV

Electronic Structure

Indirect band gap
1.3330
eV
Direct band gap
1.3330
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_221_spg12

Decomposition

CsSmSe2 CsInSe2

Computed at

2022-06-29 09:36:00.608347

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: agm004638643).

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 agm004638643
data_agm004638643
_cell_length_a     7.45547
_cell_length_b     7.45547
_cell_length_c     8.76194
_cell_angle_alpha  98.18913
_cell_angle_beta   98.18913
_cell_angle_gamma  119.98801
_cell_volume       404.35254
_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
  Cs1 Cs 0.16926 0.83074 0.50000 1.00000
  Cs2 Cs 0.83074 0.16926 0.50000 1.00000
  Cs3 Cs 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.33377 0.66623 0.00000 1.00000
  Sm2 Sm 0.66623 0.33377 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.93814 0.61491 0.81439 1.00000
  Se2 Se 0.73854 0.73854 0.18765 1.00000
  Se3 Se 0.06186 0.38509 0.18561 1.00000
  Se4 Se 0.61491 0.93814 0.81439 1.00000
  Se5 Se 0.26146 0.26146 0.81235 1.00000
  Se6 Se 0.38509 0.06186 0.18561 1.00000
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