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Sm3CSe2

Alexandria ALEX

Alex-ID: agm003418042 · Space group: C2/c (#15)

Basic Information

Formula
Sm3CSe2
Alex-ID
agm003418042
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
280.48
ų
Cell a
5.7560
Å
Cell b
7.7970
Å
Cell c
7.1509
Å
α angle
105.81
°
β angle
113.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3CSe2
Sm
6.00 · 50.0%
C
2.00 · 16.7%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-1.3137
eV/atom
Corrected total energy
-76.5154
eV
Raw total energy
-76.5154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_7_spg15

Decomposition

Sm3CSe2

Computed at

2022-02-12 17:46:11.906999

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: agm003418042).

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 agm003418042
data_agm003418042
_cell_length_a     5.75602
_cell_length_b     7.79696
_cell_length_c     7.15090
_cell_angle_alpha  105.80602
_cell_angle_beta   113.73258
_cell_angle_gamma  90.00000
_cell_volume       280.48301
_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 0.47825 0.25000 0.00000 1.00000
  Sm2 Sm 0.52175 0.75000 0.00000 1.00000
  Sm3 Sm 0.13609 0.06840 0.27283 1.00000
  Sm4 Sm 0.86326 0.43160 0.72717 1.00000
  Sm5 Sm 0.13674 0.56840 0.27283 1.00000
  Sm6 Sm 0.86391 0.93160 0.72717 1.00000
  C1 C 0.97622 0.75000 0.00000 1.00000
  C2 C 0.02378 0.25000 0.00000 1.00000
  Se1 Se 0.67502 0.58751 0.34968 1.00000
  Se2 Se 0.67466 0.08751 0.34968 1.00000
  Se3 Se 0.32534 0.91249 0.65032 1.00000
  Se4 Se 0.32498 0.41249 0.65032 1.00000
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