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Nd8(SbPb)3

Alexandria ALEX

Alex-ID: agm009902859 · Space group: C2 (#5)

Basic Information

Formula
Nd8(SbPb)3
Alex-ID
agm009902859
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
443.60
ų
Cell a
8.3244
Å
Cell b
8.3244
Å
Cell c
9.5958
Å
α angle
54.76
°
β angle
125.24
°
γ angle
109.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8(SbPb)3
Nd
8.00 · 57.1%
Sb
3.00 · 21.4%
Pb
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-0.8157
eV/atom
Corrected total energy
-73.0906
eV
Raw total energy
-73.0906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0416
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A3B3C8_7_spg5

Decomposition

Nd5(SbPb)2 Nd4Pb3 Nd5Sb3

Computed at

2025-02-06 11:29:29

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: agm009902859).

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 agm009902859
data_agm009902859
_cell_length_a     8.32445
_cell_length_b     8.32445
_cell_length_c     9.59582
_cell_angle_alpha  54.76310
_cell_angle_beta   125.23690
_cell_angle_gamma  109.47695
_cell_volume       443.60486
_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 0.00122 0.63568 0.25622 1.00000
  Nd2 Nd 0.50204 0.85845 0.39398 1.00000
  Nd3 Nd 0.85845 0.50204 0.60602 1.00000
  Nd4 Nd 0.63568 0.00122 0.74378 1.00000
  Nd5 Nd 0.49902 0.36001 0.88900 1.00000
  Nd6 Nd 0.00540 0.13975 0.25652 1.00000
  Nd7 Nd 0.36001 0.49902 0.11100 1.00000
  Nd8 Nd 0.13975 0.00540 0.74348 1.00000
  Sb1 Sb 0.25031 0.74764 0.62650 1.00000
  Sb2 Sb 0.74764 0.25031 0.37350 1.00000
  Sb3 Sb 0.37510 0.37510 0.50000 1.00000
  Pb1 Pb 0.12388 0.12388 0.00000 1.00000
  Pb2 Pb 0.62579 0.87660 0.12376 1.00000
  Pb3 Pb 0.87660 0.62579 0.87624 1.00000
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