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Sm6NbCo8

Alexandria ALEX

Alex-ID: agm072133102 · Space group: P-1 (#2)

Basic Information

Formula
Sm6NbCo8
Alex-ID
agm072133102
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
294.03
ų
Cell a
5.6131
Å
Cell b
7.0783
Å
Cell c
7.8466
Å
α angle
106.65
°
β angle
98.71
°
γ angle
92.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6NbCo8
Sm
6.00 · 40.0%
Nb
1.00 · 6.7%
Co
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0853
eV/atom
Formation energy
-0.0509
eV/atom
Corrected total energy
-96.1646
eV
Raw total energy
-96.1646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
16.2731
Total magnetisation
3.2463
μB

Additional Information

Prototype ID

AB6C8_78_spg147

Decomposition

Nb6Co7 NbCo3 SmCo

Computed at

2024-10-05 21:02:18.508472

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: agm072133102).

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 agm072133102
data_agm072133102
_cell_length_a     5.61309
_cell_length_b     7.07827
_cell_length_c     7.84664
_cell_angle_alpha  106.65299
_cell_angle_beta   98.70617
_cell_angle_gamma  92.40702
_cell_volume       294.03492
_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 0.45266 0.03404 0.76415 1.00000
  Sm2 Sm 0.09398 0.24807 0.44521 1.00000
  Sm3 Sm 0.22030 0.55577 0.89546 1.00000
  Sm4 Sm 0.54734 0.96596 0.23585 1.00000
  Sm5 Sm 0.90602 0.75193 0.55479 1.00000
  Sm6 Sm 0.77970 0.44423 0.10454 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.95494 0.17523 0.77674 1.00000
  Co2 Co 0.04506 0.82477 0.22326 1.00000
  Co3 Co 0.43499 0.61890 0.61473 1.00000
  Co4 Co 0.69939 0.38213 0.68123 1.00000
  Co5 Co 0.28449 0.28977 0.11307 1.00000
  Co6 Co 0.56501 0.38110 0.38527 1.00000
  Co7 Co 0.30061 0.61787 0.31877 1.00000
  Co8 Co 0.71551 0.71023 0.88693 1.00000
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