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Sm3AlCo

Alexandria ALEX

Alex-ID: agm003714907 · Space group: C2/m (#12)

Basic Information

Formula
Sm3AlCo
Alex-ID
agm003714907
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.36
ų
Cell a
3.7926
Å
Cell b
8.0326
Å
Cell c
8.7301
Å
α angle
88.44
°
β angle
90.00
°
γ angle
103.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3AlCo
Sm
6.00 · 60.0%
Al
2.00 · 20.0%
Co
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1010
eV/atom
Formation energy
-0.1495
eV/atom
Corrected total energy
-51.5746
eV
Raw total energy
-51.5746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0495
eV
DOS at Fermi level
11.1398
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC3_1312_spg12

Decomposition

Sm4AlCo Sm7Al7Co6 Sm5Co2

Computed at

2022-04-15 09:41:11.705302

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: agm003714907).

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 agm003714907
data_agm003714907
_cell_length_a     3.79256
_cell_length_b     8.03256
_cell_length_c     8.73013
_cell_angle_alpha  88.44012
_cell_angle_beta   89.99985
_cell_angle_gamma  103.63560
_cell_volume       258.35697
_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 0.07855 0.19070 0.43075 1.00000
  Sm2 Sm 0.41753 0.86974 0.65452 1.00000
  Sm3 Sm 0.62651 0.28456 0.76654 1.00000
  Sm4 Sm 0.96524 0.96312 0.99049 1.00000
  Sm5 Sm 0.26452 0.56189 0.01144 1.00000
  Sm6 Sm 0.77928 0.59193 0.41033 1.00000
  Al1 Al 0.43626 0.90564 0.27899 1.00000
  Al2 Al 0.60744 0.24800 0.14235 1.00000
  Co1 Co 0.24100 0.51444 0.65266 1.00000
  Co2 Co 0.80353 0.64039 0.76971 1.00000
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