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Sm3Zn3Co2

Alexandria ALEX

Alex-ID: agm009852359 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sm3Zn3Co2
Alex-ID
agm009852359
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.91
ų
Cell a
8.5044
Å
Cell b
8.5044
Å
Cell c
4.9925
Å
α angle
82.52
°
β angle
82.52
°
γ angle
27.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Zn3Co2
Sm
3.00 · 37.5%
Zn
3.00 · 37.5%
Co
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-0.2294
eV/atom
Corrected total energy
-34.0878
eV
Raw total energy
-34.0878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
7.2686
Total magnetisation
0.4399
μB

Additional Information

Prototype ID

A2B3C3_15_spg12

Decomposition

Sm2ZnCo2 SmZn2

Computed at

2024-05-11 01:47:39.777760

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: agm009852359).

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 agm009852359
data_agm009852359
_cell_length_a     8.50438
_cell_length_b     8.50438
_cell_length_c     4.99253
_cell_angle_alpha  82.51583
_cell_angle_beta   82.51583
_cell_angle_gamma  27.44294
_cell_volume       164.90761
_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 0.84105 0.84105 0.56962 1.00000
  Sm2 Sm 0.15895 0.15895 0.43038 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.36221 0.36221 0.07120 1.00000
  Zn2 Zn 0.50000 0.50000 0.50000 1.00000
  Zn3 Zn 0.63779 0.63779 0.92880 1.00000
  Co1 Co 0.77427 0.77427 0.08415 1.00000
  Co2 Co 0.22573 0.22573 0.91585 1.00000
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