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Pm6Cu2Pb

Alexandria ALEX

Alex-ID: agm005802225 · Space group: Immm (#71)

Basic Information

Formula
Pm6Cu2Pb
Alex-ID
agm005802225
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
521.33
ų
Cell a
8.8088
Å
Cell b
8.8088
Å
Cell c
8.8088
Å
α angle
104.26
°
β angle
109.14
°
γ angle
115.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Cu2Pb
Pm
12.00 · 66.7%
Cu
4.00 · 22.2%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
-0.1819
eV/atom
Corrected total energy
-84.3382
eV
Raw total energy
-84.3382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
18.0103
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

PmCu Pm5Pb3 Pm

Computed at

2023-07-06 23:32:33.612266

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: agm005802225).

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 agm005802225
data_agm005802225
_cell_length_a     8.80880
_cell_length_b     8.80880
_cell_length_c     8.80880
_cell_angle_alpha  104.26127
_cell_angle_beta   109.14082
_cell_angle_gamma  115.19910
_cell_volume       521.33450
_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 0.52187 0.71132 0.81055 1.00000
  Pm2 Pm 0.47813 0.28868 0.18945 1.00000
  Pm3 Pm 0.09923 0.28868 0.81055 1.00000
  Pm4 Pm 0.90077 0.71132 0.18945 1.00000
  Pm5 Pm 0.80075 0.76837 0.56912 1.00000
  Pm6 Pm 0.19925 0.23163 0.43088 1.00000
  Pm7 Pm 0.19925 0.76837 0.96762 1.00000
  Pm8 Pm 0.80075 0.23163 0.03238 1.00000
  Pm9 Pm 0.69359 0.37368 0.68009 1.00000
  Pm10 Pm 0.30641 0.62632 0.31991 1.00000
  Pm11 Pm 0.30641 0.98650 0.68009 1.00000
  Pm12 Pm 0.69359 0.01350 0.31991 1.00000
  Cu1 Cu 0.50000 0.38409 0.88409 1.00000
  Cu2 Cu 0.50000 0.61591 0.11591 1.00000
  Cu3 Cu 0.64266 0.00000 0.64266 1.00000
  Cu4 Cu 0.35734 1.00000 0.35734 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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