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Sm3Zn2Co

Alexandria ALEX

Alex-ID: agm040328320 · Space group: Cmmm (#65)

Basic Information

Formula
Sm3Zn2Co
Alex-ID
agm040328320
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
135.99
ų
Cell a
7.9320
Å
Cell b
7.9320
Å
Cell c
3.5544
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Zn2Co
Sm
3.00 · 50.0%
Zn
2.00 · 33.3%
Co
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-0.2195
eV/atom
Corrected total energy
-25.1676
eV
Raw total energy
-25.1676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
4.2042
Total magnetisation
0.4211
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

SmZn SmCo

Computed at

2025-04-13 15:38:24

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: agm040328320).

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 agm040328320
data_agm040328320
_cell_length_a     7.93203
_cell_length_b     7.93203
_cell_length_c     3.55437
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.54694
_cell_volume       135.99249
_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 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.15290 0.84710 0.50000 1.00000
  Sm3 Sm 0.84710 0.15290 0.50000 1.00000
  Zn1 Zn 0.67737 0.32263 0.00000 1.00000
  Zn2 Zn 0.32263 0.67737 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
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