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Ac7Au2N3

Alexandria ALEX

Alex-ID: agm101891734 · Space group: P1 (#1)

Basic Information

Formula
Ac7Au2N3
Alex-ID
agm101891734
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
423.79
ų
Cell a
6.9631
Å
Cell b
7.0102
Å
Cell c
10.2023
Å
α angle
84.58
°
β angle
107.38
°
γ angle
116.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac7Au2N3
Ac
7.00 · 58.3%
Au
2.00 · 16.7%
N
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1754
eV/atom
Formation energy
-0.7443
eV/atom
Corrected total energy
-68.1034
eV
Raw total energy
-68.1034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0537
eV
DOS at Fermi level
8.6765
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_727_spg1

Decomposition

Ac7Au3 AcAu AcN

Computed at

2025-05-17 07:48:54

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: agm101891734).

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 agm101891734
data_agm101891734
_cell_length_a     6.96307
_cell_length_b     7.01023
_cell_length_c     10.20234
_cell_angle_alpha  84.58109
_cell_angle_beta   107.37634
_cell_angle_gamma  116.79009
_cell_volume       423.79069
_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 0.98291 0.94859 0.49442 1.00000
  Ac2 Ac 0.48777 0.28468 0.29673 1.00000
  Ac3 Ac 0.80138 0.97586 0.11053 1.00000
  Ac4 Ac 0.13466 0.66984 0.20550 1.00000
  Ac5 Ac 0.58497 0.68874 0.76447 1.00000
  Ac6 Ac 0.87030 0.31443 0.74995 1.00000
  Ac7 Ac 0.21453 0.97737 0.88167 1.00000
  Au1 Au 0.66735 0.36406 0.01311 1.00000
  Au2 Au 0.31262 0.50172 0.00579 1.00000
  N1 N 0.90998 0.78023 0.98301 1.00000
  N2 N 0.13774 0.98949 0.29558 1.00000
  N3 N 0.89579 0.00499 0.69925 1.00000
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