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Sm5CSe5

Alexandria ALEX

Alex-ID: agm003673216 · Space group: C2/m (#12)

Basic Information

Formula
Sm5CSe5
Alex-ID
agm003673216
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.79
ų
Cell a
5.7978
Å
Cell b
7.1352
Å
Cell c
8.1234
Å
α angle
107.07
°
β angle
90.00
°
γ angle
113.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5CSe5
Sm
5.00 · 45.5%
C
1.00 · 9.1%
Se
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0863
eV/atom
Formation energy
-1.5636
eV/atom
Corrected total energy
-67.4938
eV
Raw total energy
-67.4938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Sm6CSe5 Sm5Se6 C

Computed at

2022-04-09 10:37:49.304073

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: agm003673216).

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 agm003673216
data_agm003673216
_cell_length_a     5.79784
_cell_length_b     7.13522
_cell_length_c     8.12342
_cell_angle_alpha  107.07490
_cell_angle_beta   90.00000
_cell_angle_gamma  113.97153
_cell_volume       290.78521
_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 0.85217 0.70433 0.15506 1.00000
  Sm2 Sm 0.84891 0.69782 0.69275 1.00000
  Sm3 Sm 0.50000 0.00000 0.00000 1.00000
  Sm4 Sm 0.15109 0.30218 0.30725 1.00000
  Sm5 Sm 0.14783 0.29567 0.84494 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.67598 0.35196 0.33172 1.00000
  Se2 Se 0.66559 0.33118 0.82936 1.00000
  Se3 Se 0.00000 0.00000 0.50000 1.00000
  Se4 Se 0.33441 0.66882 0.17064 1.00000
  Se5 Se 0.32402 0.64804 0.66828 1.00000
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