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Pm5Ir2Pb5

Alexandria ALEX

Alex-ID: agm005652516 · Space group: C2/m (#12)

Basic Information

Formula
Pm5Ir2Pb5
Alex-ID
agm005652516
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.64
ų
Cell a
4.6719
Å
Cell b
9.0184
Å
Cell c
8.4899
Å
α angle
76.12
°
β angle
74.03
°
γ angle
74.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Ir2Pb5
Pm
5.00 · 41.7%
Ir
2.00 · 16.7%
Pb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-0.5204
eV/atom
Corrected total energy
-66.2617
eV
Raw total energy
-66.2617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Pm5Pb4 PmIr2 PmPb2

Computed at

2023-06-19 05:47:56.788180

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: agm005652516).

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 agm005652516
data_agm005652516
_cell_length_a     4.67187
_cell_length_b     9.01840
_cell_length_c     8.48985
_cell_angle_alpha  76.11968
_cell_angle_beta   74.02938
_cell_angle_gamma  74.98815
_cell_volume       326.63622
_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 0.50000 0.50000 1.00000
  Pm2 Pm 0.35834 0.35599 0.92732 1.00000
  Pm3 Pm 0.33547 0.01099 0.31806 1.00000
  Pm4 Pm 0.66453 0.98901 0.68194 1.00000
  Pm5 Pm 0.64166 0.64401 0.07268 1.00000
  Ir1 Ir 0.84967 0.55369 0.74697 1.00000
  Ir2 Ir 0.15033 0.44631 0.25303 1.00000
  Pb1 Pb 0.94851 0.74653 0.35644 1.00000
  Pb2 Pb 0.25440 0.74163 0.74958 1.00000
  Pb3 Pb 0.74560 0.25837 0.25042 1.00000
  Pb4 Pb 0.05149 0.25347 0.64356 1.00000
  Pb5 Pb 0.00000 0.00000 0.00000 1.00000
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