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Pm5PtPb2

Alexandria ALEX

Alex-ID: agm005998949 · Space group: Pbam (#55)

Basic Information

Formula
Pm5PtPb2
Alex-ID
agm005998949
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
489.75
ų
Cell a
4.7009
Å
Cell b
8.2192
Å
Cell c
12.6754
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5PtPb2
Pm
10.00 · 62.5%
Pt
2.00 · 12.5%
Pb
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-0.6592
eV/atom
Corrected total energy
-85.0631
eV
Raw total energy
-85.0630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.7063
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_138_spg55

Decomposition

Pm5Pt3 Pm5Pb3

Computed at

2023-09-03 14:32:16

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: agm005998949).

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 agm005998949
data_agm005998949
_cell_length_a     4.70093
_cell_length_b     8.21919
_cell_length_c     12.67536
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       489.74910
_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 0.00000 0.00000 0.50000 1.00000
  Pm2 Pm 0.00000 0.50000 0.00000 1.00000
  Pm3 Pm 0.00000 0.85489 0.20809 1.00000
  Pm4 Pm 0.00000 0.14511 0.79191 1.00000
  Pm5 Pm 0.00000 0.64511 0.70809 1.00000
  Pm6 Pm 0.00000 0.35489 0.29191 1.00000
  Pm7 Pm 0.50000 0.68427 0.43477 1.00000
  Pm8 Pm 0.50000 0.31573 0.56523 1.00000
  Pm9 Pm 0.50000 0.81573 0.93477 1.00000
  Pm10 Pm 0.50000 0.18427 0.06523 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50000 0.57510 0.17144 1.00000
  Pb2 Pb 0.50000 0.42490 0.82856 1.00000
  Pb3 Pb 0.50000 0.92490 0.67144 1.00000
  Pb4 Pb 0.50000 0.07510 0.32856 1.00000
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