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Sm2Zn3Co

Alexandria ALEX

Alex-ID: agm012139282 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Zn3Co
Alex-ID
agm012139282
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
239.25
ų
Cell a
5.7536
Å
Cell b
5.7536
Å
Cell c
8.0221
Å
α angle
77.00
°
β angle
103.00
°
γ angle
75.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Zn3Co
Sm
4.00 · 33.3%
Zn
6.00 · 50.0%
Co
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-0.2716
eV/atom
Corrected total energy
-44.0700
eV
Raw total energy
-44.0700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0496
eV
DOS at Fermi level
8.2171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_452_spg2

Decomposition

SmZnCo2 Sm2ZnCo2 SmZn2

Computed at

2025-04-15 04:58:14

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: agm012139282).

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 agm012139282
data_agm012139282
_cell_length_a     5.75363
_cell_length_b     5.75363
_cell_length_c     8.02214
_cell_angle_alpha  77.00137
_cell_angle_beta   102.99863
_cell_angle_gamma  75.58496
_cell_volume       239.25386
_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 0.30805 0.30805 0.50000 1.00000
  Sm2 Sm 0.74253 0.25747 0.99113 1.00000
  Sm3 Sm 0.69195 0.69195 0.50000 1.00000
  Sm4 Sm 0.25747 0.74253 0.00887 1.00000
  Zn1 Zn 0.33475 0.16629 0.17209 1.00000
  Zn2 Zn 0.16629 0.33475 0.82791 1.00000
  Zn3 Zn 0.66525 0.83371 0.82791 1.00000
  Zn4 Zn 0.83371 0.66525 0.17209 1.00000
  Zn5 Zn 0.08488 0.91512 0.36701 1.00000
  Zn6 Zn 0.91512 0.08488 0.63299 1.00000
  Co1 Co 0.67602 0.32398 0.31067 1.00000
  Co2 Co 0.32398 0.67602 0.68933 1.00000
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