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Pm2PtPb

Alexandria ALEX

Alex-ID: agm068700545 · Space group: Pnma (#62)

Basic Information

Formula
Pm2PtPb
Alex-ID
agm068700545
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
453.58
ų
Cell a
7.7668
Å
Cell b
7.8236
Å
Cell c
7.4646
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2PtPb
Pm
8.00 · 50.0%
Pt
4.00 · 25.0%
Pb
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0517
eV/atom
Formation energy
-0.8053
eV/atom
Corrected total energy
-90.0746
eV
Raw total energy
-90.0746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0505
eV
DOS at Fermi level
11.4486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_50_spg62

Decomposition

Pm5Pb4 PmPt Pm2Pt2Pb

Computed at

2024-12-29 20:27:14

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: agm068700545).

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 agm068700545
data_agm068700545
_cell_length_a     7.76680
_cell_length_b     7.82357
_cell_length_c     7.46459
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       453.57853
_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 0.32565 0.31951 0.50240 1.00000
  Pm2 Pm 0.82565 0.18049 0.99760 1.00000
  Pm3 Pm 0.67435 0.68049 0.00240 1.00000
  Pm4 Pm 0.17435 0.81951 0.49760 1.00000
  Pm5 Pm 0.67435 0.68049 0.49760 1.00000
  Pm6 Pm 0.17435 0.81951 0.00240 1.00000
  Pm7 Pm 0.32565 0.31951 0.99760 1.00000
  Pm8 Pm 0.82565 0.18049 0.50240 1.00000
  Pt1 Pt 0.60741 0.39546 0.75000 1.00000
  Pt2 Pt 0.10741 0.10454 0.75000 1.00000
  Pt3 Pt 0.39259 0.60454 0.25000 1.00000
  Pt4 Pt 0.89259 0.89546 0.25000 1.00000
  Pb1 Pb 0.50378 0.99494 0.75000 1.00000
  Pb2 Pb 0.00378 0.50506 0.75000 1.00000
  Pb3 Pb 0.49622 0.00506 0.25000 1.00000
  Pb4 Pb 0.99622 0.49494 0.25000 1.00000
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