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Sm12(MnC3)5

Alexandria ALEX

Alex-ID: agm005275166 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Sm12(MnC3)5
Alex-ID
agm005275166
Elements
3
Sites
32
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
513.07
ų
Cell a
5.2162
Å
Cell b
10.6573
Å
Cell c
10.6573
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm12(MnC3)5
Sm
12.00 · 37.5%
Mn
5.00 · 15.6%
C
15.00 · 46.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2713
eV/atom
Corrected total energy
-249.5688
eV
Raw total energy
-249.5688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9401
Total magnetisation
1.0276
μB

Additional Information

Prototype ID

A5B12C15_0_spg189

Decomposition

Sm12(MnC3)5

Computed at

2024-10-03 23:42:45

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: agm005275166).

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 agm005275166
data_agm005275166
_cell_length_a     5.21621
_cell_length_b     10.65726
_cell_length_c     10.65726
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       513.06957
_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 0.50000 0.20653 0.20653 1.00000
  Sm2 Sm 0.50000 0.00000 0.79347 1.00000
  Sm3 Sm 0.50000 0.79347 0.00000 1.00000
  Sm4 Sm 0.00000 0.72987 0.18659 1.00000
  Sm5 Sm 0.00000 0.45673 0.27013 1.00000
  Sm6 Sm 0.00000 0.54327 0.81341 1.00000
  Sm7 Sm 0.00000 0.81341 0.54327 1.00000
  Sm8 Sm 0.00000 0.18659 0.72987 1.00000
  Sm9 Sm 0.00000 0.27013 0.45673 1.00000
  Sm10 Sm 0.50000 0.57301 0.57301 1.00000
  Sm11 Sm 0.50000 1.00000 0.42699 1.00000
  Sm12 Sm 0.50000 0.42699 1.00000 1.00000
  Mn1 Mn 0.00000 0.84574 0.84574 1.00000
  Mn2 Mn 0.00000 1.00000 0.15426 1.00000
  Mn3 Mn 0.00000 0.15426 1.00000 1.00000
  Mn4 Mn 0.50000 0.66667 0.33333 1.00000
  Mn5 Mn 0.50000 0.33333 0.66667 1.00000
  C1 C 0.00000 0.67696 0.67696 1.00000
  C2 C 0.00000 1.00000 0.32304 1.00000
  C3 C 0.00000 0.32304 1.00000 1.00000
  C4 C 0.00000 0.19538 0.19538 1.00000
  C5 C 0.00000 1.00000 0.80462 1.00000
  C6 C 0.00000 0.80462 1.00000 1.00000
  C7 C 0.00000 0.54997 0.54997 1.00000
  C8 C 0.00000 1.00000 0.45003 1.00000
  C9 C 0.00000 0.45003 1.00000 1.00000
  C10 C 0.50000 0.71405 0.19473 1.00000
  C11 C 0.50000 0.48068 0.28595 1.00000
  C12 C 0.50000 0.51932 0.80527 1.00000
  C13 C 0.50000 0.80527 0.51932 1.00000
  C14 C 0.50000 0.19473 0.71405 1.00000
  C15 C 0.50000 0.28595 0.48068 1.00000
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