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Nd2SmCo9

Alexandria ALEX

Alex-ID: agm003540468 · Space group: R-3m (#166)

Basic Information

Formula
Nd2SmCo9
Alex-ID
agm003540468
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
181.88
ų
Cell a
5.0345
Å
Cell b
5.0345
Å
Cell c
8.7809
Å
α angle
73.34
°
β angle
73.34
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2SmCo9
Nd
2.00 · 16.7%
Sm
1.00 · 8.3%
Co
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
-0.0452
eV/atom
Corrected total energy
-78.9247
eV
Raw total energy
-78.9247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
17.8490
Total magnetisation
10.2936
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

SmCo2 Sm2Co17 NdCo

Computed at

2022-03-18 19:55:16.437883

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: agm003540468).

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 agm003540468
data_agm003540468
_cell_length_a     5.03449
_cell_length_b     5.03449
_cell_length_c     8.78088
_cell_angle_alpha  73.34112
_cell_angle_beta   73.34112
_cell_angle_gamma  60.00000
_cell_volume       181.87693
_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 0.86024 0.86024 0.41927 1.00000
  Nd2 Nd 0.13976 0.13976 0.58073 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.66658 0.66658 0.00027 1.00000
  Co2 Co 0.33342 0.33342 0.99973 1.00000
  Co3 Co 0.50000 0.50000 0.50000 1.00000
  Co4 Co 0.42195 0.42195 0.23759 1.00000
  Co5 Co 0.91851 0.42195 0.23759 1.00000
  Co6 Co 0.42195 0.91851 0.23759 1.00000
  Co7 Co 0.57805 0.57805 0.76241 1.00000
  Co8 Co 0.57805 0.08149 0.76241 1.00000
  Co9 Co 0.08149 0.57805 0.76241 1.00000
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