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Sm3CO

Alexandria ALEX

Alex-ID: agm005803717 · Space group: C2/m (#12)

Basic Information

Formula
Sm3CO
Alex-ID
agm005803717
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.72
ų
Cell a
6.5181
Å
Cell b
6.5181
Å
Cell c
7.2842
Å
α angle
104.97
°
β angle
104.97
°
γ angle
122.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3CO
Sm
6.00 · 60.0%
C
2.00 · 20.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1547
eV/atom
Formation energy
-1.2625
eV/atom
Corrected total energy
-69.3302
eV
Raw total energy
-67.9256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0475
eV
DOS at Fermi level
6.8763
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

ABC3_6373_spg2

Decomposition

Sm3CO2 Sm Sm2C

Computed at

2023-07-03 03:32:49.997323

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: agm005803717).

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 agm005803717
data_agm005803717
_cell_length_a     6.51807
_cell_length_b     6.51807
_cell_length_c     7.28419
_cell_angle_alpha  104.97364
_cell_angle_beta   104.97364
_cell_angle_gamma  122.35301
_cell_volume       220.71785
_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 0.81134 0.15094 0.22656 1.00000
  Sm2 Sm 0.18866 0.84906 0.77344 1.00000
  Sm3 Sm 0.84906 0.18866 0.77344 1.00000
  Sm4 Sm 0.15094 0.81134 0.22656 1.00000
  Sm5 Sm 0.51830 0.51830 0.75456 1.00000
  Sm6 Sm 0.48170 0.48170 0.24544 1.00000
  C1 C 0.66029 0.33971 0.00000 1.00000
  C2 C 0.33971 0.66029 1.00000 1.00000
  O1 O 0.20983 0.20983 0.39171 1.00000
  O2 O 0.79017 0.79017 0.60829 1.00000
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