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SmInCo

Alexandria ALEX

Alex-ID: agm002265095 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
SmInCo
Alex-ID
agm002265095
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
250.21
ų
Cell a
4.1491
Å
Cell b
7.1043
Å
Cell c
8.4886
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmInCo
Co
4.00 · 33.3%
Sm
4.00 · 33.3%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0708
eV/atom
Formation energy
-0.2498
eV/atom
Corrected total energy
-61.4659
eV
Raw total energy
-61.4659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0461
eV
DOS at Fermi level
10.4094
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

Sm11In9Co4 Sm2Co17 Sm3In5

Computed at

2019-01-04 17:45:46

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: agm002265095).

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 agm002265095
data_agm002265095
_cell_length_a     4.14906
_cell_length_b     7.10428
_cell_length_c     8.48863
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       250.21189
_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
  Co1 Co 0.75000 0.74125 0.63685 1.00000
  Co2 Co 0.25000 0.25875 0.36315 1.00000
  Co3 Co 0.75000 0.24125 0.86315 1.00000
  Co4 Co 0.25000 0.75875 0.13685 1.00000
  Sm1 Sm 0.75000 0.96954 0.32007 1.00000
  Sm2 Sm 0.25000 0.03046 0.67993 1.00000
  Sm3 Sm 0.75000 0.46954 0.17993 1.00000
  Sm4 Sm 0.25000 0.53046 0.82007 1.00000
  In1 In 0.75000 0.85292 0.94270 1.00000
  In2 In 0.25000 0.14708 0.05730 1.00000
  In3 In 0.75000 0.35292 0.55730 1.00000
  In4 In 0.25000 0.64708 0.44270 1.00000
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