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Nd8Sm5Pb

Alexandria ALEX

Alex-ID: agm006110171 · Space group: C2 (#5)

Basic Information

Formula
Nd8Sm5Pb
Alex-ID
agm006110171
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
494.44
ų
Cell a
9.4936
Å
Cell b
8.0950
Å
Cell c
9.4936
Å
α angle
113.59
°
β angle
124.33
°
γ angle
96.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Sm5Pb
Nd
8.00 · 57.1%
Sm
5.00 · 35.7%
Pb
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2330
eV/atom
Formation energy
0.1290
eV/atom
Corrected total energy
-63.6995
eV
Raw total energy
-63.6995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.1401
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C8_143_spg5

Decomposition

Nd3Sm5 Nd3Sm2Pb3 Nd

Computed at

2023-08-11 05:36:34.302398

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: agm006110171).

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 agm006110171
data_agm006110171
_cell_length_a     9.49356
_cell_length_b     8.09502
_cell_length_c     9.49356
_cell_angle_alpha  113.59242
_cell_angle_beta   124.32543
_cell_angle_gamma  96.38587
_cell_volume       494.43544
_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 0.04385 0.60597 0.99804 1.00000
  Nd2 Nd 0.97964 0.06609 0.63597 1.00000
  Nd3 Nd 0.77180 0.33527 0.42012 1.00000
  Nd4 Nd 0.62095 0.43264 0.91425 1.00000
  Nd5 Nd 0.48161 0.56736 0.18831 1.00000
  Nd6 Nd 0.56988 0.93391 0.91355 1.00000
  Nd7 Nd 0.39207 0.39403 0.43788 1.00000
  Nd8 Nd 0.08485 0.66473 0.43654 1.00000
  Sm1 Sm 0.95176 0.22762 0.01700 1.00000
  Sm2 Sm 0.04641 0.04659 0.32224 1.00000
  Sm3 Sm 0.78938 0.77238 0.72413 1.00000
  Sm4 Sm 0.50501 1.00000 0.50501 1.00000
  Sm5 Sm 0.27564 0.95341 0.99981 1.00000
  Pb1 Pb 0.23714 0.50000 0.73714 1.00000
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