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HEAS Data Platform · Materials Science Database

Pm4Rh3Pb8

Alexandria ALEX

Alex-ID: agm005708436 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Pm4Rh3Pb8
Alex-ID
agm005708436
Elements
3
Sites
15
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
402.09
ų
Cell a
4.6561
Å
Cell b
4.6561
Å
Cell c
18.5469
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Rh3Pb8
Pm
4.00 · 26.7%
Rh
3.00 · 20.0%
Pb
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0813
eV/atom
Formation energy
-0.4003
eV/atom
Corrected total energy
-76.7275
eV
Raw total energy
-76.7274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1085
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_76_spg115

Decomposition

PmPb3 PmRhPb Pb

Computed at

2023-06-29 19:33:32.759491

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: agm005708436).

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 agm005708436
data_agm005708436
_cell_length_a     4.65613
_cell_length_b     4.65613
_cell_length_c     18.54687
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       402.08767
_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
  Pm1 Pm 0.50000 0.00000 0.39090 1.00000
  Pm2 Pm 0.50000 0.00000 0.90514 1.00000
  Pm3 Pm 0.00000 0.50000 0.09486 1.00000
  Pm4 Pm 0.00000 0.50000 0.60910 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.50000 0.00000 0.08810 1.00000
  Pb2 Pb 0.50000 0.00000 0.58998 1.00000
  Pb3 Pb 0.00000 0.50000 0.41002 1.00000
  Pb4 Pb 0.00000 0.50000 0.91190 1.00000
  Pb5 Pb 0.50000 0.50000 0.23507 1.00000
  Pb6 Pb 0.50000 0.50000 0.76493 1.00000
  Pb7 Pb 0.00000 0.00000 0.24462 1.00000
  Pb8 Pb 0.00000 0.00000 0.75538 1.00000
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