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NdSm5Co3

Alexandria ALEX

Alex-ID: agm072180665 · Space group: P6/mmm (#191)

Basic Information

Formula
NdSm5Co3
Alex-ID
agm072180665
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
233.56
ų
Cell a
5.8843
Å
Cell b
5.8843
Å
Cell c
7.7889
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm5Co3
Nd
1.00 · 11.1%
Sm
5.00 · 55.6%
Co
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1316
eV/atom
Formation energy
0.0318
eV/atom
Corrected total energy
-49.4751
eV
Raw total energy
-49.4751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5681
Total magnetisation
0.0085
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

Nd3Co Sm5Co2 SmCo

Computed at

2024-09-24 02:20:30.595563

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: agm072180665).

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 agm072180665
data_agm072180665
_cell_length_a     5.88430
_cell_length_b     5.88430
_cell_length_c     7.78894
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       233.55972
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.66667 0.33333 0.77186 1.00000
  Sm3 Sm 0.33333 0.66667 0.22814 1.00000
  Sm4 Sm 0.33333 0.66667 0.77186 1.00000
  Sm5 Sm 0.66667 0.33333 0.22814 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.50000 1.00000
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