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Sm4Se3Cl

Alexandria ALEX

Alex-ID: agm006038262 · Space group: R-3m (#166)

Basic Information

Formula
Sm4Se3Cl
Alex-ID
agm006038262
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
201.24
ų
Cell a
4.2073
Å
Cell b
4.2073
Å
Cell c
13.3499
Å
α angle
80.93
°
β angle
80.93
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Se3Cl
Se
3.00 · 37.5%
Sm
4.00 · 50.0%
Cl
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0756
eV/atom
Formation energy
-1.7373
eV/atom
Corrected total energy
-44.5181
eV
Raw total energy
-44.5181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_43_spg166

Decomposition

Sm2Cl3 Sm SmSe

Computed at

2023-09-22 18:27:55.113254

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: agm006038262).

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 agm006038262
data_agm006038262
_cell_length_a     4.20732
_cell_length_b     4.20732
_cell_length_c     13.34990
_cell_angle_alpha  80.93364
_cell_angle_beta   80.93362
_cell_angle_gamma  59.99999
_cell_volume       201.23712
_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
  Se1 Se 0.74811 0.74811 0.75566 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
  Se3 Se 0.25189 0.25189 0.24434 1.00000
  Sm1 Sm 0.62469 0.62469 0.12592 1.00000
  Sm2 Sm 0.87753 0.87753 0.36741 1.00000
  Sm3 Sm 0.37531 0.37531 0.87408 1.00000
  Sm4 Sm 0.12247 0.12247 0.63259 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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