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HEAS Data Platform · Materials Science Database

Ac5BN6

Alexandria ALEX

Alex-ID: agm003676492 · Space group: C2/m (#12)

Basic Information

Formula
Ac5BN6
Alex-ID
agm003676492
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
304.11
ų
Cell a
7.3148
Å
Cell b
6.6346
Å
Cell c
7.2837
Å
α angle
62.91
°
β angle
96.73
°
γ angle
104.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5BN6
Ac
5.00 · 41.7%
B
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3219
eV/atom
Formation energy
-1.0145
eV/atom
Corrected total energy
-87.1089
eV
Raw total energy
-87.1089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2115
eV
DOS at Fermi level
2.6198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_62_spg12

Decomposition

AcBN2 AcN

Computed at

2022-04-09 20:14:21.278518

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: agm003676492).

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 agm003676492
data_agm003676492
_cell_length_a     7.31484
_cell_length_b     6.63461
_cell_length_c     7.28374
_cell_angle_alpha  62.90674
_cell_angle_beta   96.72883
_cell_angle_gamma  104.90805
_cell_volume       304.10558
_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 0.19698 0.60604 1.00000
  Ac2 Ac 1.00000 0.36877 0.26247 1.00000
  Ac3 Ac 0.50000 0.50000 0.00000 1.00000
  Ac4 Ac 0.00000 0.63123 0.73753 1.00000
  Ac5 Ac 0.50000 0.80302 0.39396 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  N1 N 0.66120 0.22127 0.32058 1.00000
  N2 N 0.33880 0.45816 0.32058 1.00000
  N3 N 0.05014 0.21357 1.00000 1.00000
  N4 N 0.94986 0.78643 0.00000 1.00000
  N5 N 0.66120 0.54184 0.67942 1.00000
  N6 N 0.33880 0.77873 0.67942 1.00000
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