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Pm6Rh2Pb

Alexandria ALEX

Alex-ID: agm005807467 · Space group: Immm (#71)

Basic Information

Formula
Pm6Rh2Pb
Alex-ID
agm005807467
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
516.58
ų
Cell a
8.7733
Å
Cell b
8.7733
Å
Cell c
8.7733
Å
α angle
104.64
°
β angle
110.21
°
γ angle
113.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Rh2Pb
Pm
12.00 · 66.7%
Rh
4.00 · 22.2%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-0.5086
eV/atom
Corrected total energy
-102.9849
eV
Raw total energy
-102.9849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
16.6999
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Pm7Rh3 Pm5Pb3 Pm5Rh3

Computed at

2023-07-09 07:09:53.960268

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: agm005807467).

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 agm005807467
data_agm005807467
_cell_length_a     8.77330
_cell_length_b     8.77330
_cell_length_c     8.77330
_cell_angle_alpha  104.64348
_cell_angle_beta   110.20690
_cell_angle_gamma  113.68982
_cell_volume       516.57645
_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 0.52444 0.70547 0.81897 1.00000
  Pm2 Pm 0.47556 0.29453 0.18103 1.00000
  Pm3 Pm 0.11350 0.29453 0.81897 1.00000
  Pm4 Pm 0.88650 0.70547 0.18103 1.00000
  Pm5 Pm 0.79624 0.76718 0.56342 1.00000
  Pm6 Pm 0.20376 0.23282 0.43658 1.00000
  Pm7 Pm 0.20376 0.76718 0.97094 1.00000
  Pm8 Pm 0.79624 0.23282 0.02906 1.00000
  Pm9 Pm 0.69050 0.36149 0.67099 1.00000
  Pm10 Pm 0.30950 0.63851 0.32901 1.00000
  Pm11 Pm 0.30950 0.98049 0.67099 1.00000
  Pm12 Pm 0.69050 0.01951 0.32901 1.00000
  Rh1 Rh 0.50000 0.36680 0.86680 1.00000
  Rh2 Rh 0.50000 0.63320 0.13320 1.00000
  Rh3 Rh 0.66066 0.00000 0.66066 1.00000
  Rh4 Rh 0.33934 1.00000 0.33934 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
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