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Ac6PbN4

Alexandria ALEX

Alex-ID: agm006088082 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ac6PbN4
Alex-ID
agm006088082
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
562.06
ų
Cell a
4.0075
Å
Cell b
6.9351
Å
Cell c
21.1245
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6PbN4
Ac
12.00 · 54.5%
Pb
2.00 · 9.1%
N
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0533
eV/atom
Formation energy
-1.0117
eV/atom
Corrected total energy
-142.5945
eV
Raw total energy
-142.5945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
8.9925
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB4C6_215_spg63

Decomposition

Ac5Pb3N Ac AcN

Computed at

2023-10-07 04:55:22

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: agm006088082).

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 agm006088082
data_agm006088082
_cell_length_a     4.00748
_cell_length_b     6.93510
_cell_length_c     21.12447
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.79373
_cell_volume       562.05793
_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 0.50000 0.00000 0.00000 1.00000
  Ac2 Ac 0.50000 0.00000 0.50000 1.00000
  Ac3 Ac 0.04124 0.08248 0.35756 1.00000
  Ac4 Ac 0.95876 0.91752 0.64244 1.00000
  Ac5 Ac 0.95876 0.91752 0.85756 1.00000
  Ac6 Ac 0.04124 0.08248 0.14244 1.00000
  Ac7 Ac 0.77802 0.55603 0.42355 1.00000
  Ac8 Ac 0.22198 0.44397 0.57645 1.00000
  Ac9 Ac 0.22198 0.44397 0.92355 1.00000
  Ac10 Ac 0.77802 0.55603 0.07645 1.00000
  Ac11 Ac 0.36997 0.73993 0.25000 1.00000
  Ac12 Ac 0.63003 0.26007 0.75000 1.00000
  Pb1 Pb 0.66639 0.33279 0.25000 1.00000
  Pb2 Pb 0.33361 0.66721 0.75000 1.00000
  N1 N 0.85653 0.71305 0.53707 1.00000
  N2 N 0.42019 0.84038 0.12109 1.00000
  N3 N 0.14347 0.28695 0.46293 1.00000
  N4 N 0.57981 0.15962 0.87891 1.00000
  N5 N 0.85653 0.71305 0.96293 1.00000
  N6 N 0.14347 0.28695 0.03707 1.00000
  N7 N 0.57981 0.15962 0.62109 1.00000
  N8 N 0.42019 0.84038 0.37891 1.00000
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