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Pt5Se3

Alexandria ALEX

Alex-ID: agm005491115 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Pt5Se3
Alex-ID
agm005491115
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
134.85
ų
Cell a
5.5985
Å
Cell b
5.5985
Å
Cell c
4.3240
Å
α angle
90.00
°
β angle
90.00
°
γ angle
95.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt5Se3
Pt
5.00 · 62.5%
Se
3.00 · 37.5%

Energy & Stability

Energy above hull
0.4882
eV/atom
Formation energy
0.2440
eV/atom
Corrected total energy
-38.9600
eV
Raw total energy
-38.9600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
6.1034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_3_spg65

Decomposition

Pt5Se4 Pt

Computed at

2023-03-19 03:58:08.099832

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: agm005491115).

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 agm005491115
data_agm005491115
_cell_length_a     5.59854
_cell_length_b     5.59854
_cell_length_c     4.32401
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  95.73296
_cell_volume       134.85268
_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 0.00000 0.50000 0.00000 1.00000
  Pt3 Pt 0.50000 0.00000 0.00000 1.00000
  Pt4 Pt 0.29269 0.29269 0.50000 1.00000
  Pt5 Pt 0.70731 0.70731 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.80611 0.19389 0.50000 1.00000
  Se3 Se 0.19389 0.80611 0.50000 1.00000
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