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Sm8C4O3

Alexandria ALEX

Alex-ID: agm005698561 · Space group: C2/m (#12)

Basic Information

Formula
Sm8C4O3
Alex-ID
agm005698561
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
271.72
ų
Cell a
7.2814
Å
Cell b
7.2653
Å
Cell c
7.2653
Å
α angle
90.36
°
β angle
119.90
°
γ angle
119.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8C4O3
Sm
8.00 · 53.3%
C
4.00 · 26.7%
O
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0495
eV/atom
Formation energy
-1.3952
eV/atom
Corrected total energy
-110.4857
eV
Raw total energy
-108.3788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
4.8440
Total magnetisation
1.2590
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

Sm4C2O Sm3CO2 Sm4C5

Computed at

2023-06-29 17:56:27.971564

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: agm005698561).

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 agm005698561
data_agm005698561
_cell_length_a     7.28136
_cell_length_b     7.26532
_cell_length_c     7.26532
_cell_angle_alpha  90.36456
_cell_angle_beta   119.90080
_cell_angle_gamma  119.90081
_cell_volume       271.71745
_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 0.48056 0.23670 0.23670 1.00000
  Sm2 Sm 0.00000 0.75730 0.24270 1.00000
  Sm3 Sm 0.00094 0.24652 0.24652 1.00000
  Sm4 Sm 0.50000 0.75282 0.24718 1.00000
  Sm5 Sm 0.50000 0.24718 0.75282 1.00000
  Sm6 Sm 0.99906 0.75348 0.75348 1.00000
  Sm7 Sm 1.00000 0.24270 0.75730 1.00000
  Sm8 Sm 0.51944 0.76330 0.76330 1.00000
  C1 C 0.50000 0.00000 0.00000 1.00000
  C2 C 0.00000 0.50000 0.00000 1.00000
  C3 C 0.00000 0.00000 0.00000 1.00000
  C4 C 0.00000 0.00000 0.50000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.50000 0.00000 0.50000 1.00000
  O3 O 0.50000 0.50000 0.50000 1.00000
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