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PPt2

Alexandria ALEX

Alex-ID: agm005482948 · Space group: Cmc2_1 (#36)

Basic Information

Formula
PPt2
Alex-ID
agm005482948
Elements
2
Sites
6
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
99.40
ų
Cell a
5.1562
Å
Cell b
5.1562
Å
Cell c
5.5587
Å
α angle
90.00
°
β angle
90.00
°
γ angle
137.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PPt2
P
2.00 · 33.3%
Pt
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1095
eV/atom
Formation energy
-0.2969
eV/atom
Corrected total energy
-36.9532
eV
Raw total energy
-36.9532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4111
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2531_spg63

Decomposition

P2Pt5 P2Pt

Computed at

2023-03-21 18:06:20.564757

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: agm005482948).

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 agm005482948
data_agm005482948
_cell_length_a     5.15617
_cell_length_b     5.15617
_cell_length_c     5.55871
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.73317
_cell_volume       99.39739
_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 0.84919 0.15081 0.99919 1.00000
  P2 P 0.15081 0.84919 0.49919 1.00000
  Pt1 Pt 0.51237 0.48763 0.57467 1.00000
  Pt2 Pt 0.48763 0.51237 0.07467 1.00000
  Pt3 Pt 0.80441 0.19559 0.59323 1.00000
  Pt4 Pt 0.19559 0.80441 0.09323 1.00000
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