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Ac5Bi2N

Alexandria ALEX

Alex-ID: agm003472297 · Space group: Cm (#8)

Basic Information

Formula
Ac5Bi2N
Alex-ID
agm003472297
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
300.91
ų
Cell a
7.8778
Å
Cell b
7.9845
Å
Cell c
7.4567
Å
α angle
123.80
°
β angle
121.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Bi2N
Ac
5.00 · 62.5%
Bi
2.00 · 25.0%
N
1.00 · 12.5%

Energy & Stability

Energy above hull
0.3008
eV/atom
Formation energy
-0.5563
eV/atom
Corrected total energy
-40.7072
eV
Raw total energy
-40.7072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
8.1356
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C5_449_spg8

Decomposition

Ac2BiN AcBi Ac

Computed at

2022-05-02 19:50:56.946338

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: agm003472297).

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 agm003472297
data_agm003472297
_cell_length_a     7.87781
_cell_length_b     7.98455
_cell_length_c     7.45667
_cell_angle_alpha  123.79658
_cell_angle_beta   121.88514
_cell_angle_gamma  89.99873
_cell_volume       300.90707
_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 0.76732 0.25833 0.02680 1.00000
  Ac2 Ac 0.25947 0.25831 0.02678 1.00000
  Ac3 Ac 0.76364 0.76979 0.00853 1.00000
  Ac4 Ac 0.24490 0.76979 0.00852 1.00000
  Ac5 Ac 0.74819 0.78816 0.49639 1.00000
  Bi1 Bi 0.25554 0.75873 0.51107 1.00000
  Bi2 Bi 0.75621 0.25108 0.51243 1.00000
  N1 N 0.98173 0.92283 0.96347 1.00000
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