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Nd3Rh2Pb3

Alexandria ALEX

Alex-ID: agm002380025 · Space group: P-62m (#189)

Basic Information

Formula
Nd3Rh2Pb3
Alex-ID
agm002380025
Elements
3
Sites
8
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
206.94
ų
Cell a
3.8048
Å
Cell b
7.9250
Å
Cell c
7.9250
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Rh2Pb3
Pb
3.00 · 37.5%
Rh
2.00 · 25.0%
Nd
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
-0.5873
eV/atom
Corrected total energy
-44.8435
eV
Raw total energy
-44.8435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9806
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_0_spg189

Decomposition

NdRhPb NdPb

Computed at

2023-03-26 16:18:17.627184

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: agm002380025).

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 agm002380025
data_agm002380025
_cell_length_a     3.80477
_cell_length_b     7.92497
_cell_length_c     7.92497
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       206.94464
_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
  Pb1 Pb 0.00000 0.25018 0.25018 1.00000
  Pb2 Pb 0.00000 0.74982 0.00000 1.00000
  Pb3 Pb 0.00000 0.00000 0.74982 1.00000
  Rh1 Rh 0.00000 0.66667 0.33333 1.00000
  Rh2 Rh 0.00000 0.33333 0.66667 1.00000
  Nd1 Nd 0.50000 0.58919 0.58919 1.00000
  Nd2 Nd 0.50000 0.41081 1.00000 1.00000
  Nd3 Nd 0.50000 1.00000 0.41081 1.00000
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