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Ac3Pb3N

Alexandria ALEX

Alex-ID: agm005960773 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac3Pb3N
Alex-ID
agm005960773
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
477.64
ų
Cell a
7.3834
Å
Cell b
7.3834
Å
Cell c
10.0255
Å
α angle
96.29
°
β angle
96.29
°
γ angle
116.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Pb3N
Ac
6.00 · 42.9%
Pb
6.00 · 42.9%
N
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7653
eV/atom
Corrected total energy
-73.5200
eV
Raw total energy
-73.5200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0356
eV
DOS at Fermi level
6.4613
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_301_spg12

Decomposition

Ac3Pb3N

Computed at

2023-08-06 12:02:07.893849

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: agm005960773).

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 agm005960773
data_agm005960773
_cell_length_a     7.38336
_cell_length_b     7.38336
_cell_length_c     10.02552
_cell_angle_alpha  96.28694
_cell_angle_beta   96.28695
_cell_angle_gamma  116.66952
_cell_volume       477.64092
_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 0.17182 0.17182 0.89566 1.00000
  Ac2 Ac 0.43983 0.12430 0.26018 1.00000
  Ac3 Ac 0.12430 0.43983 0.26018 1.00000
  Ac4 Ac 0.56017 0.87570 0.73982 1.00000
  Ac5 Ac 0.87570 0.56017 0.73982 1.00000
  Ac6 Ac 0.82818 0.82818 0.10434 1.00000
  Pb1 Pb 0.35564 0.35564 0.59606 1.00000
  Pb2 Pb 0.13450 0.86550 0.50000 1.00000
  Pb3 Pb 0.86550 0.13450 0.50000 1.00000
  Pb4 Pb 0.28163 0.71837 1.00000 1.00000
  Pb5 Pb 0.71837 0.28163 0.00000 1.00000
  Pb6 Pb 0.64436 0.64436 0.40394 1.00000
  N1 N 0.16368 0.16368 0.14173 1.00000
  N2 N 0.83632 0.83632 0.85827 1.00000
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