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Sm12Th4Co

Alexandria ALEX

Alex-ID: agm099463528 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sm12Th4Co
Alex-ID
agm099463528
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
552.16
ų
Cell a
10.2813
Å
Cell b
10.2813
Å
Cell c
5.2236
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm12Th4Co
Sm
12.00 · 70.6%
Th
4.00 · 23.5%
Co
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1323
eV/atom
Formation energy
0.0841
eV/atom
Corrected total energy
-92.0656
eV
Raw total energy
-92.0656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.8200
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB4C12_714_spg123

Decomposition

SmTh4 Th7Co3 Sm

Computed at

2025-04-14 16:37:23

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: agm099463528).

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 agm099463528
data_agm099463528
_cell_length_a     10.28125
_cell_length_b     10.28125
_cell_length_c     5.22362
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       552.15831
_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 0.23876 0.50000 1.00000
  Sm2 Sm 0.00000 0.24756 0.50000 1.00000
  Sm3 Sm 0.50000 0.76124 0.50000 1.00000
  Sm4 Sm 0.00000 0.75244 0.50000 1.00000
  Sm5 Sm 0.23876 0.50000 0.50000 1.00000
  Sm6 Sm 0.76124 0.50000 0.50000 1.00000
  Sm7 Sm 0.24756 0.00000 0.50000 1.00000
  Sm8 Sm 0.75244 0.00000 0.50000 1.00000
  Sm9 Sm 0.50000 0.50000 0.00000 1.00000
  Sm10 Sm 0.00000 0.50000 0.00000 1.00000
  Sm11 Sm 0.50000 0.00000 0.00000 1.00000
  Sm12 Sm 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.24490 0.24490 0.00000 1.00000
  Th2 Th 0.75510 0.24490 0.00000 1.00000
  Th3 Th 0.24490 0.75510 0.00000 1.00000
  Th4 Th 0.75510 0.75510 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
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