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Sm3MgCo

Alexandria ALEX

Alex-ID: agm005809487 · Space group: C2/m (#12)

Basic Information

Formula
Sm3MgCo
Alex-ID
agm005809487
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.12
ų
Cell a
3.6750
Å
Cell b
9.6163
Å
Cell c
8.0481
Å
α angle
88.85
°
β angle
90.00
°
γ angle
101.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3MgCo
Sm
6.00 · 60.0%
Mg
2.00 · 20.0%
Co
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1117
eV/atom
Formation energy
-0.0053
eV/atom
Corrected total energy
-45.8309
eV
Raw total energy
-45.8309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0353
eV
DOS at Fermi level
11.0919
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2424_spg12

Decomposition

Sm4Mg3Co2 Sm4MgCo SmCo

Computed at

2023-07-04 16:22:19.440039

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: agm005809487).

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 agm005809487
data_agm005809487
_cell_length_a     3.67495
_cell_length_b     9.61626
_cell_length_c     8.04811
_cell_angle_alpha  88.85471
_cell_angle_beta   90.00000
_cell_angle_gamma  101.01583
_cell_volume       279.11625
_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 0.03869 0.07738 0.30629 1.00000
  Sm2 Sm 0.96131 0.92262 0.69371 1.00000
  Sm3 Sm 0.40430 0.80859 0.07457 1.00000
  Sm4 Sm 0.59570 0.19141 0.92543 1.00000
  Sm5 Sm 0.17385 0.34770 0.59195 1.00000
  Sm6 Sm 0.82615 0.65230 0.40805 1.00000
  Mg1 Mg 0.78255 0.56509 0.85166 1.00000
  Mg2 Mg 0.21745 0.43491 0.14834 1.00000
  Co1 Co 0.56355 0.12709 0.59163 1.00000
  Co2 Co 0.43645 0.87291 0.40837 1.00000
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