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Sm3(CoNi2)2

Alexandria ALEX

Alex-ID: agm005673087 · Space group: P-6m2 (#187)

Basic Information

Formula
Sm3(CoNi2)2
Alex-ID
agm005673087
Elements
3
Sites
18
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
323.96
ų
Cell a
3.9654
Å
Cell b
3.9654
Å
Cell c
23.7895
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(CoNi2)2
Sm
6.00 · 33.3%
Co
4.00 · 22.2%
Ni
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
-0.2488
eV/atom
Corrected total energy
-107.5855
eV
Raw total energy
-107.5855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
15.3148
Total magnetisation
0.9218
μB

Additional Information

Prototype ID

A2B3C4_689_spg187

Decomposition

Sm2Co17 Sm15Ni32 SmNi

Computed at

2023-06-26 22:35:11.952729

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: agm005673087).

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 agm005673087
data_agm005673087
_cell_length_a     3.96540
_cell_length_b     3.96540
_cell_length_c     23.78950
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       323.95821
_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 0.33333 0.66667 0.25066 1.00000
  Sm2 Sm 0.33333 0.66667 0.58260 1.00000
  Sm3 Sm 0.33333 0.66667 0.91462 1.00000
  Sm4 Sm 0.33333 0.66667 0.08267 1.00000
  Sm5 Sm 0.33333 0.66667 0.41863 1.00000
  Sm6 Sm 0.33333 0.66667 0.75072 1.00000
  Co1 Co 0.00000 0.00000 0.16665 1.00000
  Co2 Co 1.00000 0.00000 0.50046 1.00000
  Co3 Co 0.00000 0.00000 0.83274 1.00000
  Co4 Co 0.66667 0.33333 0.16665 1.00000
  Ni1 Ni 0.66667 0.33333 0.50051 1.00000
  Ni2 Ni 0.66667 0.33333 0.83262 1.00000
  Ni3 Ni 0.66667 0.33333 0.99901 1.00000
  Ni4 Ni 0.66667 0.33333 0.33443 1.00000
  Ni5 Ni 0.66667 0.33333 0.66679 1.00000
  Ni6 Ni 1.00000 0.00000 0.33463 1.00000
  Ni7 Ni 1.00000 0.00000 0.66679 1.00000
  Ni8 Ni 0.00000 0.00000 0.99882 1.00000
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