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Pt2Se

Alexandria ALEX

Alex-ID: agm005431369 · Space group: Pnnm (#58)

Basic Information

Formula
Pt2Se
Alex-ID
agm005431369
Elements
2
Sites
6
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
104.14
ų
Cell a
3.5309
Å
Cell b
3.8768
Å
Cell c
7.6075
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt2Se
Pt
4.00 · 66.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3346
eV/atom
Formation energy
0.1175
eV/atom
Corrected total energy
-30.6284
eV
Raw total energy
-30.6284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1252
eV
DOS at Fermi level
2.9139
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_343_spg58

Decomposition

Pt5Se4 Pt

Computed at

2023-03-21 22:01:16.705753

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: agm005431369).

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 agm005431369
data_agm005431369
_cell_length_a     3.53091
_cell_length_b     3.87679
_cell_length_c     7.60749
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       104.13579
_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 0.14554 0.67646 1.00000
  Pt2 Pt 0.00000 0.85446 0.32354 1.00000
  Pt3 Pt 0.50000 0.64554 0.82354 1.00000
  Pt4 Pt 0.50000 0.35446 0.17646 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
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