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P2Pt3Se4

Alexandria ALEX

Alex-ID: agm005504197 · Space group: Fmmm (#69)

Basic Information

Formula
P2Pt3Se4
Alex-ID
agm005504197
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
213.38
ų
Cell a
8.8161
Å
Cell b
7.5842
Å
Cell c
6.0391
Å
α angle
79.77
°
β angle
57.84
°
γ angle
42.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P2Pt3Se4
P
2.00 · 22.2%
Pt
3.00 · 33.3%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.6567
eV/atom
Formation energy
0.1761
eV/atom
Corrected total energy
-41.4611
eV
Raw total energy
-41.4611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
4.3367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_213_spg69

Decomposition

PtSe2 P2Pt

Computed at

2023-03-19 14:25:38.110225

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: agm005504197).

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 agm005504197
data_agm005504197
_cell_length_a     8.81611
_cell_length_b     7.58416
_cell_length_c     6.03913
_cell_angle_alpha  79.77129
_cell_angle_beta   57.84256
_cell_angle_gamma  42.38616
_cell_volume       213.37835
_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
  P1 P 0.21836 0.78164 0.21836 1.00000
  P2 P 0.78164 0.21836 0.78164 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
  Pt3 Pt 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.33151 0.01263 0.98737 1.00000
  Se2 Se 0.66849 0.98737 0.01263 1.00000
  Se3 Se 0.98737 0.66849 0.33151 1.00000
  Se4 Se 0.01263 0.33151 0.66849 1.00000
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