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Sm3Sc9(FeBi2)2

Alexandria ALEX

Alex-ID: agm016328985 · Space group: Pm (#6)

Basic Information

Formula
Sm3Sc9(FeBi2)2
Alex-ID
agm016328985
Elements
4
Sites
18
Space group
Pm (#6)
Crystal system
monoclinic
Volume
445.27
ų
Cell a
7.8698
Å
Cell b
4.1031
Å
Cell c
13.7898
Å
α angle
90.00
°
β angle
89.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Sc9(FeBi2)2
Sm
3.00 · 16.7%
Sc
9.00 · 50.0%
Fe
2.00 · 11.1%
Bi
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-0.4507
eV/atom
Corrected total energy
-111.7168
eV
Raw total energy
-111.7168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
14.4345
Total magnetisation
1.1492
μB

Additional Information

Prototype ID

A2B3C4D9_2_spg6

Decomposition

Sc3Fe Sc4FeBi SmScBi ScFe2

Computed at

2025-01-07 00:20:04

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: agm016328985).

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 agm016328985
data_agm016328985
_cell_length_a     7.86984
_cell_length_b     4.10307
_cell_length_c     13.78980
_cell_angle_alpha  90.00000
_cell_angle_beta   89.60823
_cell_angle_gamma  90.00000
_cell_volume       445.26923
_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 0.10232 0.50000 0.49750 1.00000
  Sm2 Sm 0.60788 0.50000 0.00134 1.00000
  Sm3 Sm 0.19597 0.50000 0.80351 1.00000
  Sc1 Sc 0.68456 0.50000 0.31089 1.00000
  Sc2 Sc 0.68820 0.50000 0.68602 1.00000
  Sc3 Sc 0.18651 0.50000 0.19120 1.00000
  Sc4 Sc 0.23096 0.00000 0.00365 1.00000
  Sc5 Sc 0.72785 0.00000 0.49728 1.00000
  Sc6 Sc 0.39039 0.00000 0.60881 1.00000
  Sc7 Sc 0.88822 0.00000 0.11428 1.00000
  Sc8 Sc 0.89391 0.00000 0.89328 1.00000
  Sc9 Sc 0.38859 0.00000 0.38912 1.00000
  Fe1 Fe 0.01314 0.50000 0.00917 1.00000
  Fe2 Fe 0.51426 0.50000 0.49896 1.00000
  Bi1 Bi 0.98469 0.00000 0.66858 1.00000
  Bi2 Bi 0.49486 0.00000 0.17543 1.00000
  Bi3 Bi 0.51362 0.00000 0.82536 1.00000
  Bi4 Bi 0.99388 0.00000 0.32562 1.00000
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