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HEAS Data Platform · Materials Science Database

SmCo3SiB

Alexandria ALEX

Alex-ID: agm005043615 · Space group: Cmcm (#63)

Basic Information

Formula
SmCo3SiB
Alex-ID
agm005043615
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
163.46
ų
Cell a
5.5243
Å
Cell b
5.3645
Å
Cell c
6.1335
Å
α angle
115.93
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmCo3SiB
Sm
2.00 · 16.7%
Co
6.00 · 50.0%
Si
2.00 · 16.7%
B
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1680
eV/atom
Formation energy
-0.3702
eV/atom
Corrected total energy
-80.8325
eV
Raw total energy
-80.8325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2780
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABCD3_372_spg63

Decomposition

SmCo3Si2 Sm(CoB)2 Co

Computed at

2022-07-05 11:36:06.275043

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: agm005043615).

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 agm005043615
data_agm005043615
_cell_length_a     5.52432
_cell_length_b     5.36452
_cell_length_c     6.13348
_cell_angle_alpha  115.93268
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       163.46495
_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 0.75000 0.26013 0.52026 1.00000
  Sm2 Sm 0.25000 0.73987 0.47974 1.00000
  Co1 Co 0.25000 0.17660 0.35321 1.00000
  Co2 Co 0.00000 0.25150 1.00000 1.00000
  Co3 Co 0.50000 0.74850 0.00000 1.00000
  Co4 Co 0.50000 0.25150 1.00000 1.00000
  Co5 Co 0.00000 0.74850 0.00000 1.00000
  Co6 Co 0.75000 0.82340 0.64679 1.00000
  Si1 Si 0.25000 0.37898 0.75795 1.00000
  Si2 Si 0.75000 0.62102 0.24205 1.00000
  B1 B 0.25000 0.99914 0.99828 1.00000
  B2 B 0.75000 0.00086 0.00172 1.00000
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