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Nd8Sm3

Alexandria ALEX

Alex-ID: agm007806072 · Space group: C2/m (#12)

Basic Information

Formula
Nd8Sm3
Alex-ID
agm007806072
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
383.67
ų
Cell a
6.3505
Å
Cell b
6.3505
Å
Cell c
17.2127
Å
α angle
89.93
°
β angle
89.93
°
γ angle
33.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Sm3
Nd
8.00 · 72.7%
Sm
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
0.0178
eV/atom
Corrected total energy
-52.1543
eV
Raw total energy
-52.1543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.9047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8_7_spg12

Decomposition

Nd3Sm5 Nd

Computed at

2024-05-04 14:30:22.344772

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: agm007806072).

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 agm007806072
data_agm007806072
_cell_length_a     6.35046
_cell_length_b     6.35046
_cell_length_c     17.21273
_cell_angle_alpha  89.93076
_cell_angle_beta   89.93076
_cell_angle_gamma  33.55267
_cell_volume       383.66508
_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 0.72714 0.72714 0.90917 1.00000
  Nd2 Nd 0.27286 0.27286 0.09083 1.00000
  Nd3 Nd 0.54552 0.54552 0.18195 1.00000
  Nd4 Nd 0.45448 0.45448 0.81805 1.00000
  Nd5 Nd 0.81797 0.81797 0.27300 1.00000
  Nd6 Nd 0.18203 0.18203 0.72700 1.00000
  Nd7 Nd 0.63621 0.63621 0.54533 1.00000
  Nd8 Nd 0.36379 0.36379 0.45467 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.90925 0.90925 0.63600 1.00000
  Sm3 Sm 0.09075 0.09075 0.36400 1.00000
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