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Sm2U(MnC2)2

Alexandria ALEX

Alex-ID: agm004560554 · Space group: C2/m (#12)

Basic Information

Formula
Sm2U(MnC2)2
Alex-ID
agm004560554
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.79
ų
Cell a
3.4035
Å
Cell b
6.6834
Å
Cell c
6.0342
Å
α angle
107.98
°
β angle
90.00
°
γ angle
104.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2U(MnC2)2
Sm
2.00 · 22.2%
U
1.00 · 11.1%
Mn
2.00 · 22.2%
C
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1831
eV/atom
Formation energy
-0.0758
eV/atom
Corrected total energy
-76.6517
eV
Raw total energy
-76.6517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
5.5900
Total magnetisation
2.4795
μB

Additional Information

Prototype ID

AB2C2D4_134_spg12

Decomposition

UMn3C Sm(MnC)2 U2Mn2C3 Sm12(MnC3)5

Computed at

2022-06-19 11:16:09.316196

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: agm004560554).

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 agm004560554
data_agm004560554
_cell_length_a     3.40346
_cell_length_b     6.68345
_cell_length_c     6.03417
_cell_angle_alpha  107.98420
_cell_angle_beta   90.00000
_cell_angle_gamma  104.75099
_cell_volume       125.78736
_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 0.86338 0.72677 0.45295 1.00000
  Sm2 Sm 0.13662 0.27323 0.54705 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.31559 0.63118 0.99990 1.00000
  Mn2 Mn 0.68441 0.36882 0.00010 1.00000
  C1 C 0.78107 0.56215 0.80790 1.00000
  C2 C 0.21893 0.43785 0.19210 1.00000
  C3 C 0.46228 0.92457 0.22821 1.00000
  C4 C 0.53772 0.07543 0.77179 1.00000
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