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Nd(BiPb)3

Alexandria ALEX

Alex-ID: agm005993960 · Space group: Cmmm (#65)

Basic Information

Formula
Nd(BiPb)3
Alex-ID
agm005993960
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
472.42
ų
Cell a
6.9945
Å
Cell b
6.9945
Å
Cell c
9.7564
Å
α angle
90.00
°
β angle
90.00
°
γ angle
81.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(BiPb)3
Nd
2.00 · 14.3%
Bi
6.00 · 42.9%
Pb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1061
eV/atom
Formation energy
-0.1682
eV/atom
Corrected total energy
-57.4359
eV
Raw total energy
-57.4359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0250
eV
DOS at Fermi level
5.4756
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_373_spg65

Decomposition

NdBi2 Pb Bi

Computed at

2023-08-06 10:22:14.223909

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: agm005993960).

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 agm005993960
data_agm005993960
_cell_length_a     6.99452
_cell_length_b     6.99452
_cell_length_c     9.75645
_cell_angle_alpha  89.99935
_cell_angle_beta   89.99941
_cell_angle_gamma  81.78278
_cell_volume       472.41699
_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 0.21272 0.21272 0.00005 1.00000
  Nd2 Nd 0.78728 0.78728 0.99995 1.00000
  Bi1 Bi 0.00003 0.00003 0.74403 1.00000
  Bi2 Bi 0.50004 0.99991 0.24819 1.00000
  Bi3 Bi 0.99991 0.50004 0.24819 1.00000
  Bi4 Bi 0.49996 0.00009 0.75181 1.00000
  Bi5 Bi 0.00009 0.49996 0.75181 1.00000
  Bi6 Bi 0.99997 0.99997 0.25597 1.00000
  Pb1 Pb 0.25313 0.25313 0.49988 1.00000
  Pb2 Pb 0.26933 0.73067 0.50000 1.00000
  Pb3 Pb 0.73067 0.26933 0.50000 1.00000
  Pb4 Pb 0.30074 0.69926 1.00000 1.00000
  Pb5 Pb 0.69926 0.30074 0.00000 1.00000
  Pb6 Pb 0.74687 0.74687 0.50012 1.00000
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