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Nd3SmCo8

Alexandria ALEX

Alex-ID: agm005992827 · Space group: R3m (#160)

Basic Information

Formula
Nd3SmCo8
Alex-ID
agm005992827
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
194.84
ų
Cell a
5.1654
Å
Cell b
5.1654
Å
Cell c
8.9441
Å
α angle
73.22
°
β angle
73.22
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3SmCo8
Nd
3.00 · 25.0%
Sm
1.00 · 8.3%
Co
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0523
eV/atom
Formation energy
-0.0294
eV/atom
Corrected total energy
-76.3841
eV
Raw total energy
-76.3841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
19.5127
Total magnetisation
7.3343
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

SmCo2 Sm2Co17 NdCo

Computed at

2023-09-07 23:47:31.057319

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: agm005992827).

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 agm005992827
data_agm005992827
_cell_length_a     5.16537
_cell_length_b     5.16537
_cell_length_c     8.94406
_cell_angle_alpha  73.21630
_cell_angle_beta   73.21629
_cell_angle_gamma  60.00000
_cell_volume       194.83892
_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
  Nd1 Nd 0.37490 0.37490 0.87531 1.00000
  Nd2 Nd 0.99995 0.99995 0.00014 1.00000
  Nd3 Nd 0.50005 0.50005 0.49984 1.00000
  Sm1 Sm 0.87504 0.87504 0.37487 1.00000
  Co1 Co 0.93620 0.43737 0.18906 1.00000
  Co2 Co 0.43926 0.93735 0.68605 1.00000
  Co3 Co 0.43737 0.43737 0.18906 1.00000
  Co4 Co 0.93735 0.93735 0.68605 1.00000
  Co5 Co 0.18774 0.18774 0.43678 1.00000
  Co6 Co 0.68741 0.68741 0.93776 1.00000
  Co7 Co 0.43737 0.93620 0.18906 1.00000
  Co8 Co 0.93735 0.43926 0.68605 1.00000
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