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Nd5Pb3

Alexandria ALEX

Alex-ID: agm003220175 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Nd5Pb3
Alex-ID
agm003220175
Elements
2
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
528.01
ų
Cell a
9.4029
Å
Cell b
9.4029
Å
Cell c
6.8958
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Pb3
Nd
10.00 · 62.5%
Pb
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5376
eV/atom
Corrected total energy
-78.5758
eV
Raw total energy
-78.5758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2628
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

A3B5_6_spg193

Decomposition

Nd5Pb3

Computed at

2021-12-06 11:04:08.728189

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: agm003220175).

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 agm003220175
data_agm003220175
_cell_length_a     9.40290
_cell_length_b     9.40290
_cell_length_c     6.89585
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       528.00962
_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 0.66667 0.33333 0.00000 1.00000
  Nd2 Nd 0.33333 0.66667 0.00000 1.00000
  Nd3 Nd 0.33333 0.66667 0.50000 1.00000
  Nd4 Nd 0.66667 0.33333 0.50000 1.00000
  Nd5 Nd 0.76062 0.76062 0.75000 1.00000
  Nd6 Nd 0.23938 1.00000 0.75000 1.00000
  Nd7 Nd 1.00000 0.23938 0.75000 1.00000
  Nd8 Nd 0.23938 0.23938 0.25000 1.00000
  Nd9 Nd 0.76062 0.00000 0.25000 1.00000
  Nd10 Nd 0.00000 0.76062 0.25000 1.00000
  Pb1 Pb 0.39398 0.39398 0.75000 1.00000
  Pb2 Pb 0.60602 1.00000 0.75000 1.00000
  Pb3 Pb 1.00000 0.60602 0.75000 1.00000
  Pb4 Pb 0.60602 0.60602 0.25000 1.00000
  Pb5 Pb 0.39398 0.00000 0.25000 1.00000
  Pb6 Pb 0.00000 0.39398 0.25000 1.00000
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