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Cs(Sm2Se3)2

Alexandria ALEX

Alex-ID: agm003661820 · Space group: I-42m (#121)

Basic Information

Formula
Cs(Sm2Se3)2
Alex-ID
agm003661820
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
338.70
ų
Cell a
7.7084
Å
Cell b
7.7084
Å
Cell c
7.7084
Å
α angle
96.09
°
β angle
116.55
°
γ angle
116.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(Sm2Se3)2
Cs
1.00 · 9.1%
Sm
4.00 · 36.4%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3260
eV/atom
Formation energy
-1.5113
eV/atom
Corrected total energy
-57.3180
eV
Raw total energy
-57.3180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8850
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_186_spg121

Decomposition

Cs3Sm7Se12 Sm5Se6

Computed at

2022-04-08 13:03:53.851350

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: agm003661820).

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 agm003661820
data_agm003661820
_cell_length_a     7.70842
_cell_length_b     7.70842
_cell_length_c     7.70842
_cell_angle_alpha  96.08643
_cell_angle_beta   116.55046
_cell_angle_gamma  116.55046
_cell_volume       338.69565
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.00000 0.20510 0.58677 1.00000
  Sm2 Sm 0.61834 0.41323 0.41323 1.00000
  Sm3 Sm 0.00000 0.58677 0.20510 1.00000
  Sm4 Sm 0.38166 0.79490 0.79490 1.00000
  Se1 Se 1.00000 0.83474 0.53068 1.00000
  Se2 Se 1.00000 0.53068 0.83474 1.00000
  Se3 Se 0.69595 0.16526 0.16526 1.00000
  Se4 Se 0.50000 0.00000 0.50000 1.00000
  Se5 Se 0.30405 0.46932 0.46932 1.00000
  Se6 Se 0.50000 0.50000 0.00000 1.00000
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