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Sm21Mn8Bi7C12

Alexandria ALEX

Alex-ID: agm019180571 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Sm21Mn8Bi7C12
Alex-ID
agm019180571
Elements
4
Sites
48
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
1,044.28
ų
Cell a
11.3879
Å
Cell b
11.3879
Å
Cell c
11.3879
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm21Mn8Bi7C12
Sm
21.00 · 43.8%
Mn
8.00 · 16.7%
Bi
7.00 · 14.6%
C
12.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5544
eV/atom
Corrected total energy
-337.0132
eV
Raw total energy
-337.0132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.8138
Total magnetisation
3.9036
μB

Additional Information

Prototype ID

A7B8C12D21_0_spg225

Decomposition

Sm21Mn8Bi7C12

Computed at

2024-12-10 15:22:46

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: agm019180571).

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 agm019180571
data_agm019180571
_cell_length_a     11.38791
_cell_length_b     11.38791
_cell_length_c     11.38791
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       1044.28028
_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 0.34216 0.65784 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.34216 1.00000
  Sm3 Sm 0.00000 0.65784 0.00000 1.00000
  Sm4 Sm 0.63693 0.63693 0.08921 1.00000
  Sm5 Sm 0.65784 0.00000 0.34216 1.00000
  Sm6 Sm 0.34216 0.00000 0.00000 1.00000
  Sm7 Sm 0.36307 0.36307 0.36307 1.00000
  Sm8 Sm 0.36307 0.91079 0.36307 1.00000
  Sm9 Sm 0.65784 0.00000 0.00000 1.00000
  Sm10 Sm 0.65784 0.34216 0.00000 1.00000
  Sm11 Sm 0.34216 0.00000 0.65784 1.00000
  Sm12 Sm 0.00000 0.34216 0.65784 1.00000
  Sm13 Sm 0.00000 0.00000 0.65784 1.00000
  Sm14 Sm 0.00000 0.34216 0.00000 1.00000
  Sm15 Sm 0.91079 0.36307 0.36307 1.00000
  Sm16 Sm 0.08921 0.63693 0.63693 1.00000
  Sm17 Sm 0.36307 0.36307 0.91079 1.00000
  Sm18 Sm 0.00000 0.65784 0.34216 1.00000
  Sm19 Sm 0.63693 0.63693 0.63693 1.00000
  Sm20 Sm 0.63693 0.08921 0.63693 1.00000
  Sm21 Sm 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.41253 0.19582 0.19582 1.00000
  Mn2 Mn 0.80418 0.58747 0.80418 1.00000
  Mn3 Mn 0.80418 0.80418 0.58747 1.00000
  Mn4 Mn 0.19582 0.19582 0.41253 1.00000
  Mn5 Mn 0.80418 0.80418 0.80418 1.00000
  Mn6 Mn 0.19582 0.19582 0.19582 1.00000
  Mn7 Mn 0.19582 0.41253 0.19582 1.00000
  Mn8 Mn 0.58747 0.80418 0.80418 1.00000
  Bi1 Bi 0.70952 0.29048 0.70952 1.00000
  Bi2 Bi 0.29048 0.70952 0.70952 1.00000
  Bi3 Bi 0.29048 0.70952 0.29048 1.00000
  Bi4 Bi 0.70952 0.29048 0.29048 1.00000
  Bi5 Bi 0.70952 0.70952 0.29048 1.00000
  Bi6 Bi 0.29048 0.29048 0.70952 1.00000
  Bi7 Bi 0.00000 0.00000 0.00000 1.00000
  C1 C 0.60473 0.89527 0.60473 1.00000
  C2 C 0.60473 0.89527 0.89527 1.00000
  C3 C 0.10473 0.39527 0.39527 1.00000
  C4 C 0.39527 0.10473 0.10473 1.00000
  C5 C 0.10473 0.39527 0.10473 1.00000
  C6 C 0.89527 0.60473 0.60473 1.00000
  C7 C 0.60473 0.60473 0.89527 1.00000
  C8 C 0.89527 0.89527 0.60473 1.00000
  C9 C 0.89527 0.60473 0.89527 1.00000
  C10 C 0.39527 0.10473 0.39527 1.00000
  C11 C 0.39527 0.39527 0.10473 1.00000
  C12 C 0.10473 0.10473 0.39527 1.00000
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