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Sm2UC3

Alexandria ALEX

Alex-ID: agm005758911 · Space group: C2/m (#12)

Basic Information

Formula
Sm2UC3
Alex-ID
agm005758911
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.78
ų
Cell a
6.3015
Å
Cell b
6.3015
Å
Cell c
6.2885
Å
α angle
99.69
°
β angle
99.69
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2UC3
Sm
4.00 · 33.3%
U
2.00 · 16.7%
C
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0673
eV/atom
Formation energy
-0.1515
eV/atom
Corrected total energy
-98.6317
eV
Raw total energy
-98.6317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0424
eV
DOS at Fermi level
4.9522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Sm4C5 U2C

Computed at

2023-08-07 08:46:13.410538

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: agm005758911).

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 agm005758911
data_agm005758911
_cell_length_a     6.30146
_cell_length_b     6.30146
_cell_length_c     6.28846
_cell_angle_alpha  99.68537
_cell_angle_beta   99.68537
_cell_angle_gamma  119.94170
_cell_volume       203.78393
_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 0.83334 0.16666 0.50000 1.00000
  Sm2 Sm 0.33333 0.66667 0.00000 1.00000
  Sm3 Sm 0.16821 0.83179 0.50000 1.00000
  Sm4 Sm 0.49847 0.50153 0.50000 1.00000
  U1 U 0.00038 0.99962 0.00000 1.00000
  U2 U 0.66628 0.33372 1.00000 1.00000
  C1 C 0.62572 0.95906 0.78480 1.00000
  C2 C 0.04094 0.37428 0.21520 1.00000
  C3 C 0.89769 0.59540 0.78371 1.00000
  C4 C 0.26207 0.23102 0.78371 1.00000
  C5 C 0.40459 0.10231 0.21629 1.00000
  C6 C 0.76898 0.73793 0.21629 1.00000
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