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Nd(Rh2Pb3)2

Alexandria ALEX

Alex-ID: agm002308763 · Space group: I-42m (#121)

Basic Information

Formula
Nd(Rh2Pb3)2
Alex-ID
agm002308763
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
261.82
ų
Cell a
7.2064
Å
Cell b
7.2064
Å
Cell c
7.1677
Å
α angle
120.18
°
β angle
120.18
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(Rh2Pb3)2
Pb
6.00 · 54.5%
Rh
4.00 · 36.4%
Nd
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-0.2324
eV/atom
Corrected total energy
-58.9851
eV
Raw total energy
-58.9851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9746
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

RhPb4 Rh5Pb7 NdRh2

Computed at

2018-10-26 06:15:19

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: agm002308763).

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 agm002308763
data_agm002308763
_cell_length_a     7.20643
_cell_length_b     7.20644
_cell_length_c     7.16767
_cell_angle_alpha  120.18409
_cell_angle_beta   120.18390
_cell_angle_gamma  89.96542
_cell_volume       261.82077
_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 0.53953 0.87419 0.41398 1.00000
  Pb2 Pb 0.87420 0.53954 0.41398 1.00000
  Pb3 Pb 0.12559 0.12559 0.58581 1.00000
  Pb4 Pb 0.49988 0.99998 0.99975 1.00000
  Pb5 Pb 0.46035 0.46035 0.58638 1.00000
  Pb6 Pb 0.99998 0.49988 0.99975 1.00000
  Rh1 Rh 0.61045 0.24611 0.85634 1.00000
  Rh2 Rh 0.38952 0.38952 0.14427 1.00000
  Rh3 Rh 0.24611 0.61045 0.85634 1.00000
  Rh4 Rh 0.75415 0.75415 0.14385 1.00000
  Nd1 Nd 0.00003 0.00003 0.99965 1.00000
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