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Nd6Sm5

Alexandria ALEX

Alex-ID: agm008367676 · Space group: P-1 (#2)

Basic Information

Formula
Nd6Sm5
Alex-ID
agm008367676
Elements
2
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
380.68
ų
Cell a
6.3276
Å
Cell b
8.1812
Å
Cell c
8.1869
Å
α angle
107.38
°
β angle
97.48
°
γ angle
104.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Sm5
Nd
6.00 · 54.5%
Sm
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
0.0181
eV/atom
Corrected total energy
-52.0523
eV
Raw total energy
-52.0523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6_66_spg12

Decomposition

Nd3Sm5 Nd

Computed at

2024-07-11 01:42:09.132768

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: agm008367676).

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 agm008367676
data_agm008367676
_cell_length_a     6.32757
_cell_length_b     8.18116
_cell_length_c     8.18695
_cell_angle_alpha  107.37920
_cell_angle_beta   97.48203
_cell_angle_gamma  104.98800
_cell_volume       380.68321
_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 0.40873 0.13616 0.18053 1.00000
  Nd2 Nd 0.31803 0.77264 0.36214 1.00000
  Nd3 Nd 0.68197 0.22736 0.63786 1.00000
  Nd4 Nd 0.59127 0.86384 0.81947 1.00000
  Nd5 Nd 0.22685 0.40860 0.54556 1.00000
  Nd6 Nd 0.77315 0.59140 0.45444 1.00000
  Sm1 Sm 0.86390 0.95450 0.27236 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Sm3 Sm 0.95478 0.31844 0.09012 1.00000
  Sm4 Sm 0.13610 0.04550 0.72764 1.00000
  Sm5 Sm 0.04522 0.68156 0.90988 1.00000
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