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Ac6Bi5N2

Alexandria ALEX

Alex-ID: agm005659232 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ac6Bi5N2
Alex-ID
agm005659232
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
915.48
ų
Cell a
4.5562
Å
Cell b
13.5392
Å
Cell c
14.8407
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Bi5N2
Ac
12.00 · 46.2%
Bi
10.00 · 38.5%
N
4.00 · 15.4%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
-1.0212
eV/atom
Corrected total energy
-146.4717
eV
Raw total energy
-146.4717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4983
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_72_spg55

Decomposition

Ac3Bi3N Ac2BiN AcBi

Computed at

2023-06-20 09:27:17.846972

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: agm005659232).

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 agm005659232
data_agm005659232
_cell_length_a     4.55622
_cell_length_b     13.53919
_cell_length_c     14.84068
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       915.48404
_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 0.00000 0.20063 0.40790 1.00000
  Ac2 Ac 0.00000 0.79937 0.59210 1.00000
  Ac3 Ac 0.00000 0.70063 0.09210 1.00000
  Ac4 Ac 0.00000 0.29937 0.90790 1.00000
  Ac5 Ac 0.50000 0.31088 0.20331 1.00000
  Ac6 Ac 0.50000 0.68912 0.79669 1.00000
  Ac7 Ac 0.50000 0.81088 0.29669 1.00000
  Ac8 Ac 0.50000 0.18912 0.70331 1.00000
  Ac9 Ac 0.00000 0.48335 0.36443 1.00000
  Ac10 Ac 0.00000 0.51665 0.63557 1.00000
  Ac11 Ac 0.00000 0.98335 0.13557 1.00000
  Ac12 Ac 0.00000 0.01665 0.86443 1.00000
  Bi1 Bi 0.50000 0.35350 0.51445 1.00000
  Bi2 Bi 0.50000 0.64650 0.48555 1.00000
  Bi3 Bi 0.50000 0.85350 0.98555 1.00000
  Bi4 Bi 0.50000 0.14650 0.01445 1.00000
  Bi5 Bi 0.50000 0.56756 0.21237 1.00000
  Bi6 Bi 0.50000 0.43244 0.78763 1.00000
  Bi7 Bi 0.50000 0.06756 0.28763 1.00000
  Bi8 Bi 0.50000 0.93244 0.71237 1.00000
  Bi9 Bi 0.50000 0.50000 0.00000 1.00000
  Bi10 Bi 0.50000 0.00000 0.50000 1.00000
  N1 N 0.00000 0.32367 0.28565 1.00000
  N2 N 0.00000 0.67633 0.71435 1.00000
  N3 N 0.00000 0.82367 0.21435 1.00000
  N4 N 0.00000 0.17633 0.78565 1.00000
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