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Pm2RhPb2

Alexandria ALEX

Alex-ID: agm005961868 · Space group: C2/m (#12)

Basic Information

Formula
Pm2RhPb2
Alex-ID
agm005961868
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
268.57
ų
Cell a
4.5963
Å
Cell b
6.1354
Å
Cell c
10.5440
Å
α angle
88.65
°
β angle
77.40
°
γ angle
68.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2RhPb2
Pm
4.00 · 40.0%
Rh
2.00 · 20.0%
Pb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
-0.5814
eV/atom
Corrected total energy
-54.3530
eV
Raw total energy
-54.3530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0643
eV
DOS at Fermi level
5.7753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_33_spg12

Decomposition

Pm5Pb4 PmRhPb PmPb2

Computed at

2023-08-05 19:36:41.137192

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: agm005961868).

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 agm005961868
data_agm005961868
_cell_length_a     4.59626
_cell_length_b     6.13535
_cell_length_c     10.54396
_cell_angle_alpha  88.64557
_cell_angle_beta   77.39693
_cell_angle_gamma  68.04005
_cell_volume       268.56621
_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 0.33099 0.66576 0.67155 1.00000
  Pm2 Pm 0.05471 0.75922 0.13113 1.00000
  Pm3 Pm 0.66901 0.33424 0.32845 1.00000
  Pm4 Pm 0.94529 0.24078 0.86887 1.00000
  Rh1 Rh 0.39849 0.88019 0.32179 1.00000
  Rh2 Rh 0.60151 0.11981 0.67821 1.00000
  Pb1 Pb 0.89077 0.76487 0.45215 1.00000
  Pb2 Pb 0.34949 0.18647 0.11570 1.00000
  Pb3 Pb 0.10923 0.23513 0.54785 1.00000
  Pb4 Pb 0.65051 0.81353 0.88430 1.00000
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