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Ac2P2PbN6

Alexandria ALEX

Alex-ID: agm004574147 · Space group: P-1 (#2)

Basic Information

Formula
Ac2P2PbN6
Alex-ID
agm004574147
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
202.64
ų
Cell a
7.1542
Å
Cell b
5.8372
Å
Cell c
6.1014
Å
α angle
105.31
°
β angle
75.02
°
γ angle
65.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2P2PbN6
Ac
2.00 · 18.2%
P
2.00 · 18.2%
Pb
1.00 · 9.1%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0773
eV/atom
Formation energy
-0.8349
eV/atom
Corrected total energy
-79.6441
eV
Raw total energy
-79.6441
eV

Electronic Structure

Indirect band gap
1.3179
eV
Direct band gap
1.5347
eV
DOS at Fermi level
-0.0008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_28_spg2

Decomposition

Ac3(PN3)2 P3N5 Pb PbN2

Computed at

2022-06-24 08:01:16.267608

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: agm004574147).

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 agm004574147
data_agm004574147
_cell_length_a     7.15415
_cell_length_b     5.83723
_cell_length_c     6.10136
_cell_angle_alpha  105.30534
_cell_angle_beta   75.01996
_cell_angle_gamma  65.34092
_cell_volume       202.63945
_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
  Ac1 Ac 0.82180 0.41338 0.78294 1.00000
  Ac2 Ac 0.17820 0.58662 0.21706 1.00000
  P1 P 0.24023 0.72544 0.74521 1.00000
  P2 P 0.75977 0.27456 0.25479 1.00000
  Pb1 Pb 0.50000 0.00000 0.50000 1.00000
  N1 N 0.39561 0.73277 0.88759 1.00000
  N2 N 0.84742 0.48705 0.26194 1.00000
  N3 N 0.16889 0.91533 0.60257 1.00000
  N4 N 0.15258 0.51295 0.73806 1.00000
  N5 N 0.83111 0.08467 0.39743 1.00000
  N6 N 0.60439 0.26723 0.11241 1.00000
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