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Nd3Rh7Pb2

Alexandria ALEX

Alex-ID: agm025259202 · Space group: R-3m (#166)

Basic Information

Formula
Nd3Rh7Pb2
Alex-ID
agm025259202
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
239.32
ų
Cell a
9.1993
Å
Cell b
9.1993
Å
Cell c
9.1993
Å
α angle
35.90
°
β angle
35.90
°
γ angle
35.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Rh7Pb2
Nd
3.00 · 25.0%
Rh
7.00 · 58.3%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0891
eV/atom
Formation energy
-0.4279
eV/atom
Corrected total energy
-78.3284
eV
Raw total energy
-78.3284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8955
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

RhPb4 Rh5Pb7 NdRh2

Computed at

2025-05-17 10:36:03

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: agm025259202).

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 agm025259202
data_agm025259202
_cell_length_a     9.19930
_cell_length_b     9.19930
_cell_length_c     9.19930
_cell_angle_alpha  35.89503
_cell_angle_beta   35.89503
_cell_angle_gamma  35.89503
_cell_volume       239.31612
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.13944 0.13944 0.13944 1.00000
  Nd3 Nd 0.86056 0.86056 0.86056 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.08289 0.58918 0.58918 1.00000
  Rh3 Rh 0.58918 0.58918 0.08289 1.00000
  Rh4 Rh 0.58918 0.08289 0.58918 1.00000
  Rh5 Rh 0.91711 0.41082 0.41082 1.00000
  Rh6 Rh 0.41082 0.91711 0.41082 1.00000
  Rh7 Rh 0.41082 0.41082 0.91711 1.00000
  Pb1 Pb 0.33474 0.33474 0.33474 1.00000
  Pb2 Pb 0.66526 0.66526 0.66526 1.00000
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