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Sm3Co7Cu2

Alexandria ALEX

Alex-ID: agm005616645 · Space group: R-3m (#166)

Basic Information

Formula
Sm3Co7Cu2
Alex-ID
agm005616645
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
182.09
ų
Cell a
5.0055
Å
Cell b
5.0055
Å
Cell c
8.8756
Å
α angle
73.62
°
β angle
73.62
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Co7Cu2
Sm
3.00 · 25.0%
Co
7.00 · 58.3%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-0.0793
eV/atom
Corrected total energy
-73.3086
eV
Raw total energy
-73.3086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
15.4923
Total magnetisation
7.1149
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

SmCo2 Sm2Co17 SmCu2

Computed at

2023-06-13 05:13:32.885132

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: agm005616645).

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 agm005616645
data_agm005616645
_cell_length_a     5.00549
_cell_length_b     5.00549
_cell_length_c     8.87562
_cell_angle_alpha  73.62160
_cell_angle_beta   73.62161
_cell_angle_gamma  60.00001
_cell_volume       182.09044
_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 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.86064 0.86064 0.41809 1.00000
  Sm3 Sm 0.13936 0.13936 0.58191 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.91708 0.41860 0.24572 1.00000
  Co3 Co 0.41860 0.91708 0.24572 1.00000
  Co4 Co 0.41860 0.41860 0.24572 1.00000
  Co5 Co 0.08292 0.58140 0.75428 1.00000
  Co6 Co 0.58140 0.58140 0.75428 1.00000
  Co7 Co 0.58140 0.08292 0.75428 1.00000
  Cu1 Cu 0.66670 0.66670 0.99991 1.00000
  Cu2 Cu 0.33330 0.33330 0.00009 1.00000
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