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Pt4Se5

Alexandria ALEX

Alex-ID: agm005503143 · Space group: I4/mmm (#139)

Basic Information

Formula
Pt4Se5
Alex-ID
agm005503143
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
157.52
ų
Cell a
7.3642
Å
Cell b
7.3642
Å
Cell c
7.3642
Å
α angle
92.43
°
β angle
92.43
°
γ angle
156.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt4Se5
Pt
4.00 · 44.4%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.7790
eV/atom
Formation energy
0.4438
eV/atom
Corrected total energy
-37.8108
eV
Raw total energy
-37.8108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0787
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_12_spg139

Decomposition

Pt5Se4 PtSe2

Computed at

2023-03-19 15:16:34.351091

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: agm005503143).

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 agm005503143
data_agm005503143
_cell_length_a     7.36418
_cell_length_b     7.36418
_cell_length_c     7.36418
_cell_angle_alpha  92.43079
_cell_angle_beta   92.43079
_cell_angle_gamma  156.23059
_cell_volume       157.51759
_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 0.33131 0.00000 0.33131 1.00000
  Pt2 Pt 0.66869 0.00000 0.66869 1.00000
  Pt3 Pt 0.00000 0.66869 0.66869 1.00000
  Pt4 Pt 0.00000 0.33131 0.33131 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.33577 0.66423 0.00000 1.00000
  Se3 Se 0.66423 0.33577 0.00000 1.00000
  Se4 Se 0.66423 0.66423 0.32847 1.00000
  Se5 Se 0.33577 0.33577 0.67153 1.00000
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