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Na2Rh3Pb8

Alexandria ALEX

Alex-ID: agm005643447 · Space group: P2/m (#10)

Basic Information

Formula
Na2Rh3Pb8
Alex-ID
agm005643447
Elements
3
Sites
13
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
362.92
ų
Cell a
4.4208
Å
Cell b
10.1712
Å
Cell c
9.3496
Å
α angle
120.31
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Rh3Pb8
Na
2.00 · 15.4%
Rh
3.00 · 23.1%
Pb
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0509
eV/atom
Formation energy
-0.0850
eV/atom
Corrected total energy
-55.4637
eV
Raw total energy
-55.4637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7506
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_528_spg10

Decomposition

NaRhPb2 NaPb3 Na(Rh2Pb3)2

Computed at

2023-06-16 04:18:48.488830

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: agm005643447).

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 agm005643447
data_agm005643447
_cell_length_a     4.42076
_cell_length_b     10.17117
_cell_length_c     9.34956
_cell_angle_alpha  120.31295
_cell_angle_beta   89.99984
_cell_angle_gamma  89.99999
_cell_volume       362.92049
_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
  Na1 Na 0.50000 0.33475 0.53211 1.00000
  Na2 Na 0.50001 0.66525 0.46789 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 1.00000 0.15032 0.92449 1.00000
  Rh3 Rh 0.00000 0.84968 0.07551 1.00000
  Pb1 Pb 0.00000 0.64364 0.19072 1.00000
  Pb2 Pb 1.00000 0.35636 0.80928 1.00000
  Pb3 Pb 1.00000 0.16633 0.23078 1.00000
  Pb4 Pb 0.00000 0.83367 0.76922 1.00000
  Pb5 Pb 0.50000 0.66165 0.90047 1.00000
  Pb6 Pb 0.50000 0.05740 0.70582 1.00000
  Pb7 Pb 0.50000 0.94259 0.29418 1.00000
  Pb8 Pb 0.50000 0.33835 0.09953 1.00000
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