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CeSm3C2

Alexandria ALEX

Alex-ID: agm005692071 · Space group: C2/m (#12)

Basic Information

Formula
CeSm3C2
Alex-ID
agm005692071
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.41
ų
Cell a
3.6270
Å
Cell b
8.5837
Å
Cell c
9.8828
Å
α angle
89.89
°
β angle
79.43
°
γ angle
77.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm3C2
Ce
2.00 · 16.7%
Sm
6.00 · 50.0%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-0.1477
eV/atom
Corrected total energy
-78.8772
eV
Raw total energy
-78.8772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
14.2361
Total magnetisation
2.4483
μB

Additional Information

Prototype ID

AB2C3_993_spg12

Decomposition

Sm2C Ce Ce2C3

Computed at

2023-08-07 08:56:27.462395

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: agm005692071).

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 agm005692071
data_agm005692071
_cell_length_a     3.62698
_cell_length_b     8.58371
_cell_length_c     9.88280
_cell_angle_alpha  89.88731
_cell_angle_beta   79.42634
_cell_angle_gamma  77.80316
_cell_volume       295.41186
_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
  Ce1 Ce 0.44380 0.41048 0.70191 1.00000
  Ce2 Ce 0.55620 0.58952 0.29809 1.00000
  Sm1 Sm 0.05940 0.07851 0.80269 1.00000
  Sm2 Sm 0.94060 0.92149 0.19731 1.00000
  Sm3 Sm 0.69413 0.66433 0.94742 1.00000
  Sm4 Sm 0.30587 0.33567 0.05258 1.00000
  Sm5 Sm 0.81062 0.83211 0.54666 1.00000
  Sm6 Sm 0.18938 0.16789 0.45334 1.00000
  C1 C 0.87831 0.37365 0.86974 1.00000
  C2 C 0.12169 0.62635 0.13026 1.00000
  C3 C 0.62284 0.12550 0.62882 1.00000
  C4 C 0.37716 0.87450 0.37118 1.00000
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