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Pa2P2PtN6

Alexandria ALEX

Alex-ID: agm004575313 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Pa2P2PtN6
Alex-ID
agm004575313
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
152.66
ų
Cell a
5.8049
Å
Cell b
6.1344
Å
Cell c
6.6626
Å
α angle
109.59
°
β angle
97.04
°
γ angle
43.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2P2PtN6
Pa
2.00 · 18.2%
P
2.00 · 18.2%
Pt
1.00 · 9.1%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1188
eV/atom
Formation energy
-1.1142
eV/atom
Corrected total energy
-95.8762
eV
Raw total energy
-95.8761
eV

Electronic Structure

Indirect band gap
0.7788
eV
Direct band gap
0.8792
eV
DOS at Fermi level
-0.0996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_738_spg2

Decomposition

P2Pt5 P3N5 Pa2PN5

Computed at

2022-06-24 08:05:03.389043

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: agm004575313).

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 agm004575313
data_agm004575313
_cell_length_a     5.80489
_cell_length_b     6.13436
_cell_length_c     6.66263
_cell_angle_alpha  109.58861
_cell_angle_beta   97.03550
_cell_angle_gamma  43.98743
_cell_volume       152.65763
_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
  Pa1 Pa 0.92335 0.25340 0.82203 1.00000
  Pa2 Pa 0.07665 0.74660 0.17797 1.00000
  P1 P 0.16265 0.57084 0.69053 1.00000
  P2 P 0.83735 0.42916 0.30947 1.00000
  Pt1 Pt 0.50000 0.00000 0.50000 1.00000
  N1 N 0.33851 0.67615 0.85229 1.00000
  N2 N 0.08675 0.35615 0.13692 1.00000
  N3 N 0.94533 0.85257 0.56837 1.00000
  N4 N 0.91325 0.64385 0.86308 1.00000
  N5 N 0.05467 0.14743 0.43163 1.00000
  N6 N 0.66149 0.32385 0.14771 1.00000
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