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Ac2Pb(CN3)2

Alexandria ALEX

Alex-ID: agm004576144 · Space group: P-1 (#2)

Basic Information

Formula
Ac2Pb(CN3)2
Alex-ID
agm004576144
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
164.37
ų
Cell a
6.9863
Å
Cell b
5.0575
Å
Cell c
5.6912
Å
α angle
99.57
°
β angle
73.87
°
γ angle
64.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pb(CN3)2
Ac
2.00 · 18.2%
Pb
1.00 · 9.1%
C
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3442
eV/atom
Formation energy
-0.5137
eV/atom
Corrected total energy
-83.7388
eV
Raw total energy
-83.7388
eV

Electronic Structure

Indirect band gap
0.5322
eV
Direct band gap
0.6706
eV
DOS at Fermi level
-0.0846
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_28_spg2

Decomposition

PbN2 AcN2 Ac2(CN2)3 Pb

Computed at

2022-06-23 08:41:14.809450

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: agm004576144).

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 agm004576144
data_agm004576144
_cell_length_a     6.98631
_cell_length_b     5.05752
_cell_length_c     5.69116
_cell_angle_alpha  99.57082
_cell_angle_beta   73.86620
_cell_angle_gamma  64.37360
_cell_volume       164.36599
_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 0.80767 0.45567 0.80524 1.00000
  Ac2 Ac 0.19233 0.54433 0.19476 1.00000
  Pb1 Pb 0.50000 0.00000 0.50000 1.00000
  C1 C 0.26031 0.74088 0.71563 1.00000
  C2 C 0.73969 0.25912 0.28437 1.00000
  N1 N 0.38227 0.77558 0.85587 1.00000
  N2 N 0.82633 0.45925 0.27431 1.00000
  N3 N 0.21718 0.90540 0.54440 1.00000
  N4 N 0.17367 0.54075 0.72569 1.00000
  N5 N 0.78282 0.09460 0.45560 1.00000
  N6 N 0.61773 0.22442 0.14413 1.00000
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