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Pt2Se3

Alexandria ALEX

Alex-ID: agm005409967 · Space group: P-3m1 (#164)

Basic Information

Formula
Pt2Se3
Alex-ID
agm005409967
Elements
2
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
107.38
ų
Cell a
3.7594
Å
Cell b
3.7594
Å
Cell c
8.7733
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt2Se3
Pt
2.00 · 40.0%
Se
3.00 · 60.0%

Energy & Stability

Energy above hull
0.1932
eV/atom
Formation energy
-0.1603
eV/atom
Corrected total energy
-23.4495
eV
Raw total energy
-23.4495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_529_spg164

Decomposition

Pt5Se4 PtSe2

Computed at

2023-03-17 20:59:01.346642

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: agm005409967).

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 agm005409967
data_agm005409967
_cell_length_a     3.75938
_cell_length_b     3.75938
_cell_length_c     8.77334
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       107.38133
_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 0.66667 0.33333 0.19123 1.00000
  Pt2 Pt 0.33333 0.66667 0.80877 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.66667 0.33333 0.67190 1.00000
  Se3 Se 0.33333 0.66667 0.32810 1.00000
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