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Sm12PaCo7

Alexandria ALEX

Alex-ID: agm005808973 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Sm12PaCo7
Alex-ID
agm005808973
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
521.41
ų
Cell a
8.8005
Å
Cell b
8.8005
Å
Cell c
8.8005
Å
α angle
109.64
°
β angle
109.64
°
γ angle
109.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm12PaCo7
Sm
12.00 · 60.0%
Pa
1.00 · 5.0%
Co
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0453
eV/atom
Formation energy
-0.1044
eV/atom
Corrected total energy
-118.1359
eV
Raw total energy
-118.1359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0344
eV
DOS at Fermi level
19.8789
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Sm5Co2 Sm2PaCo2 SmCo

Computed at

2023-07-15 17:24:01.450679

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: agm005808973).

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 agm005808973
data_agm005808973
_cell_length_a     8.80047
_cell_length_b     8.80047
_cell_length_c     8.80047
_cell_angle_alpha  109.63811
_cell_angle_beta   109.63810
_cell_angle_gamma  109.63810
_cell_volume       521.41480
_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 0.90492 0.34275 0.75679 1.00000
  Sm2 Sm 0.65725 0.24321 0.09508 1.00000
  Sm3 Sm 0.42505 0.12983 0.34377 1.00000
  Sm4 Sm 0.87017 0.65623 0.57495 1.00000
  Sm5 Sm 0.24321 0.09508 0.65725 1.00000
  Sm6 Sm 0.65623 0.57495 0.87017 1.00000
  Sm7 Sm 0.34377 0.42505 0.12983 1.00000
  Sm8 Sm 0.75679 0.90492 0.34275 1.00000
  Sm9 Sm 0.12983 0.34377 0.42505 1.00000
  Sm10 Sm 0.57495 0.87017 0.65623 1.00000
  Sm11 Sm 0.34275 0.75679 0.90492 1.00000
  Sm12 Sm 0.09508 0.65725 0.24321 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.04473 0.73177 0.95668 1.00000
  Co2 Co 0.26823 0.04332 0.95527 1.00000
  Co3 Co 0.04332 0.95527 0.26823 1.00000
  Co4 Co 0.50000 0.50000 0.50000 1.00000
  Co5 Co 0.95668 0.04473 0.73177 1.00000
  Co6 Co 0.73177 0.95668 0.04473 1.00000
  Co7 Co 0.95527 0.26823 0.04332 1.00000
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