Navigation

HEAS Data Platform · Materials Science Database

Ac6CoPb2N

Alexandria ALEX

Alex-ID: agm004940451 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ac6CoPb2N
Alex-ID
agm004940451
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
667.18
ų
Cell a
7.6911
Å
Cell b
7.6911
Å
Cell c
13.7600
Å
α angle
73.77
°
β angle
73.77
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6CoPb2N
Ac
12.00 · 60.0%
Co
2.00 · 10.0%
Pb
4.00 · 20.0%
N
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1198
eV/atom
Formation energy
-0.4419
eV/atom
Corrected total energy
-103.1251
eV
Raw total energy
-103.1251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.7507
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

ABC2D6_394_spg166

Decomposition

Ac3Co AcCo Ac5Pb3N AcN

Computed at

2022-07-29 03:19:25.172269

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: agm004940451).

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 agm004940451
data_agm004940451
_cell_length_a     7.69110
_cell_length_b     7.69110
_cell_length_c     13.75999
_cell_angle_alpha  73.77122
_cell_angle_beta   73.77122
_cell_angle_gamma  60.00000
_cell_volume       667.18428
_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 0.87480 0.37645 0.37229 1.00000
  Ac2 Ac 0.37645 0.87480 0.37229 1.00000
  Ac3 Ac 0.37645 0.37645 0.37229 1.00000
  Ac4 Ac 0.12520 0.62355 0.62771 1.00000
  Ac5 Ac 0.62355 0.12520 0.62771 1.00000
  Ac6 Ac 0.62355 0.62355 0.62771 1.00000
  Ac7 Ac 0.70166 0.21350 0.87134 1.00000
  Ac8 Ac 0.21350 0.70166 0.87134 1.00000
  Ac9 Ac 0.21350 0.21350 0.87134 1.00000
  Ac10 Ac 0.29834 0.78650 0.12866 1.00000
  Ac11 Ac 0.78650 0.29834 0.12866 1.00000
  Ac12 Ac 0.78650 0.78650 0.12866 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.87557 0.87557 0.37330 1.00000
  Pb2 Pb 0.12443 0.12443 0.62670 1.00000
  Pb3 Pb 0.70727 0.70727 0.87820 1.00000
  Pb4 Pb 0.29273 0.29273 0.12180 1.00000
  N1 N 0.58842 0.58842 0.23474 1.00000
  N2 N 0.41158 0.41158 0.76526 1.00000
Get direct link