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Pt2PbSe3

Alexandria ALEX

Alex-ID: agm005697662 · Space group: R-3m (#166)

Basic Information

Formula
Pt2PbSe3
Alex-ID
agm005697662
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
289.95
ų
Cell a
7.5187
Å
Cell b
7.5187
Å
Cell c
7.3430
Å
α angle
59.21
°
β angle
59.21
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt2PbSe3
Pt
4.00 · 33.3%
Pb
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-0.3587
eV/atom
Corrected total energy
-57.0163
eV
Raw total energy
-57.0163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2203_spg166

Decomposition

Pt5Se4 PbSe PtSe2

Computed at

2023-08-24 21:14:15.898195

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: agm005697662).

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 agm005697662
data_agm005697662
_cell_length_a     7.51870
_cell_length_b     7.51870
_cell_length_c     7.34298
_cell_angle_alpha  59.20519
_cell_angle_beta   59.20519
_cell_angle_gamma  59.99999
_cell_volume       289.94784
_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
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.00000 1.00000
  Pt3 Pt 0.50000 0.50000 0.00000 1.00000
  Pt4 Pt 0.00000 0.50000 0.00000 1.00000
  Pb1 Pb 0.22154 0.22154 0.33539 1.00000
  Pb2 Pb 0.77846 0.77846 0.66461 1.00000
  Se1 Se 0.24000 0.73734 0.78266 1.00000
  Se2 Se 0.73734 0.24000 0.78266 1.00000
  Se3 Se 0.24000 0.24000 0.78266 1.00000
  Se4 Se 0.26266 0.76000 0.21734 1.00000
  Se5 Se 0.76000 0.26266 0.21734 1.00000
  Se6 Se 0.76000 0.76000 0.21734 1.00000
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