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Sm4(FeB2)3

Alexandria ALEX

Alex-ID: agm005219954 · Space group: R-3m (#166)

Basic Information

Formula
Sm4(FeB2)3
Alex-ID
agm005219954
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
186.11
ų
Cell a
8.0790
Å
Cell b
8.0790
Å
Cell c
8.0790
Å
α angle
38.80
°
β angle
38.80
°
γ angle
38.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4(FeB2)3
Sm
4.00 · 30.8%
Fe
3.00 · 23.1%
B
6.00 · 46.2%

Energy & Stability

Energy above hull
0.1081
eV/atom
Formation energy
-0.3309
eV/atom
Corrected total energy
-88.6488
eV
Raw total energy
-88.6488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
8.3158
Total magnetisation
2.4335
μB

Additional Information

Prototype ID

A3B4C6_26_spg166

Decomposition

Sm2B5 Sm5(FeB3)2 Sm(FeB)4

Computed at

2023-05-06 12:48:42.312172

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: agm005219954).

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 agm005219954
data_agm005219954
_cell_length_a     8.07897
_cell_length_b     8.07897
_cell_length_c     8.07897
_cell_angle_alpha  38.79802
_cell_angle_beta   38.79802
_cell_angle_gamma  38.79802
_cell_volume       186.10745
_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 0.25628 0.25628 0.25628 1.00000
  Sm2 Sm 0.74372 0.74372 0.74372 1.00000
  Sm3 Sm 0.41144 0.41144 0.41144 1.00000
  Sm4 Sm 0.58856 0.58856 0.58856 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.11500 0.11500 0.11500 1.00000
  Fe3 Fe 0.88500 0.88500 0.88500 1.00000
  B1 B 0.50000 0.16693 0.83307 1.00000
  B2 B 0.16693 0.83307 0.50000 1.00000
  B3 B 0.83307 0.50000 0.16693 1.00000
  B4 B 0.83307 0.16693 0.50000 1.00000
  B5 B 0.16693 0.50000 0.83307 1.00000
  B6 B 0.50000 0.83307 0.16693 1.00000
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