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Ac5Pb4N

Alexandria ALEX

Alex-ID: agm003661001 · Space group: I4 (#79)

Basic Information

Formula
Ac5Pb4N
Alex-ID
agm003661001
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
353.28
ų
Cell a
6.6610
Å
Cell b
8.0081
Å
Cell c
8.0081
Å
α angle
80.04
°
β angle
65.42
°
γ angle
65.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Pb4N
Ac
5.00 · 50.0%
Pb
4.00 · 40.0%
N
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1904
eV/atom
Formation energy
-0.5382
eV/atom
Corrected total energy
-48.7103
eV
Raw total energy
-48.7102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0333
eV
DOS at Fermi level
5.7078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_223_spg107

Decomposition

Ac3Pb4 Ac3Pb3N Ac5Pb3N

Computed at

2022-04-07 15:56:56.738922

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: agm003661001).

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 agm003661001
data_agm003661001
_cell_length_a     6.66100
_cell_length_b     8.00806
_cell_length_c     8.00806
_cell_angle_alpha  80.03960
_cell_angle_beta   65.42440
_cell_angle_gamma  65.42440
_cell_volume       353.27836
_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 0.88579 0.34377 0.87569 1.00000
  Ac2 Ac 0.22956 0.87569 0.65623 1.00000
  Ac3 Ac 0.76147 0.12431 0.34377 1.00000
  Ac4 Ac 0.10525 0.65623 0.12431 1.00000
  Ac5 Ac 0.44783 1.00000 0.00000 1.00000
  Pb1 Pb 0.44197 0.39593 0.72454 1.00000
  Pb2 Pb 0.83790 0.72454 0.60407 1.00000
  Pb3 Pb 0.16652 0.27546 0.39593 1.00000
  Pb4 Pb 0.56244 0.60407 0.27546 1.00000
  N1 N 0.07156 1.00000 0.00000 1.00000
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