Navigation

HEAS Data Platform · Materials Science Database

Ac4Bi2AuN2

Alexandria ALEX

Alex-ID: agm004564465 · Space group: C2/m (#12)

Basic Information

Formula
Ac4Bi2AuN2
Alex-ID
agm004564465
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.79
ų
Cell a
4.0976
Å
Cell b
8.3481
Å
Cell c
9.0492
Å
α angle
109.75
°
β angle
103.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Bi2AuN2
Ac
4.00 · 44.4%
Bi
2.00 · 22.2%
Au
1.00 · 11.1%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0794
eV/atom
Formation energy
-1.0339
eV/atom
Corrected total energy
-52.6834
eV
Raw total energy
-52.6834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_134_spg12

Decomposition

Ac2BiN Ac3Bi4Au3 AcAu3 AcN

Computed at

2022-06-19 17:49:12.181775

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: agm004564465).

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 agm004564465
data_agm004564465
_cell_length_a     4.09757
_cell_length_b     8.34807
_cell_length_c     9.04925
_cell_angle_alpha  109.74629
_cell_angle_beta   103.08543
_cell_angle_gamma  90.00000
_cell_volume       282.78892
_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 0.21333 0.15507 0.42667 1.00000
  Ac2 Ac 0.78667 0.84493 0.57333 1.00000
  Ac3 Ac 0.54774 0.75126 0.09548 1.00000
  Ac4 Ac 0.45226 0.24874 0.90452 1.00000
  Bi1 Bi 0.13170 0.50623 0.26340 1.00000
  Bi2 Bi 0.86830 0.49377 0.73660 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  N1 N 0.67401 0.97122 0.34803 1.00000
  N2 N 0.32599 0.02878 0.65197 1.00000
Get direct link