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Pm(HoPb)3

Alexandria ALEX

Alex-ID: agm003545996 · Space group: C2/m (#12)

Basic Information

Formula
Pm(HoPb)3
Alex-ID
agm003545996
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
460.84
ų
Cell a
7.9989
Å
Cell b
7.9989
Å
Cell c
7.8608
Å
α angle
88.84
°
β angle
88.84
°
γ angle
113.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(HoPb)3
Pm
2.00 · 14.3%
Ho
6.00 · 42.9%
Pb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3567
eV/atom
Formation energy
-0.2027
eV/atom
Corrected total energy
-62.0604
eV
Raw total energy
-62.0604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
9.2952
Total magnetisation
0.6735
μB

Additional Information

Prototype ID

AB3C3_316_spg12

Decomposition

Pm2Ho3Pb4 Ho5Pb4 Ho5Pb3

Computed at

2022-04-04 03:29:48.539121

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: agm003545996).

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 agm003545996
data_agm003545996
_cell_length_a     7.99890
_cell_length_b     7.99890
_cell_length_c     7.86076
_cell_angle_alpha  88.84149
_cell_angle_beta   88.84149
_cell_angle_gamma  113.52454
_cell_volume       460.83562
_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 0.69909 0.69909 0.90893 1.00000
  Pm2 Pm 0.30091 0.30091 0.09107 1.00000
  Ho1 Ho 0.63788 0.63788 0.37053 1.00000
  Ho2 Ho 0.14476 0.85524 0.50000 1.00000
  Ho3 Ho 0.85524 0.14476 0.50000 1.00000
  Ho4 Ho 0.21733 0.78267 0.00000 1.00000
  Ho5 Ho 0.78267 0.21733 0.00000 1.00000
  Ho6 Ho 0.36212 0.36212 0.62947 1.00000
  Pb1 Pb 0.94826 0.94826 0.20087 1.00000
  Pb2 Pb 0.83764 0.47686 0.67744 1.00000
  Pb3 Pb 0.47686 0.83764 0.67744 1.00000
  Pb4 Pb 0.16236 0.52314 0.32256 1.00000
  Pb5 Pb 0.52314 0.16236 0.32256 1.00000
  Pb6 Pb 0.05174 0.05174 0.79913 1.00000
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