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AsAuNF

Alexandria ALEX

Alex-ID: agm002103124 · Space group: R3m (#160)

Basic Information

Formula
AsAuNF
Alex-ID
agm002103124
Elements
4
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
177.77
ų
Cell a
3.1165
Å
Cell b
3.1165
Å
Cell c
21.1347
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsAuNF
As
3.00 · 25.0%
Au
3.00 · 25.0%
N
3.00 · 25.0%
F
3.00 · 25.0%

Energy & Stability

Energy above hull
0.5242
eV/atom
Formation energy
-0.3698
eV/atom
Corrected total energy
-56.3369
eV
Raw total energy
-56.3368
eV

Electronic Structure

Indirect band gap
0.7614
eV
Direct band gap
1.1908
eV
DOS at Fermi level
-0.0568
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_940_spg160

Decomposition

AsF3 AsN N2 Au

Computed at

2021-11-11 22:16:57.967967

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: agm002103124).

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 agm002103124
data_agm002103124
_cell_length_a     3.11652
_cell_length_b     3.11652
_cell_length_c     21.13475
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       177.77396
_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
  As1 As 0.00000 0.00000 0.22319 1.00000
  As2 As 0.33333 0.66667 0.88985 1.00000
  As3 As 0.66667 0.33333 0.55652 1.00000
  Au1 Au 0.00000 0.00000 0.70317 1.00000
  Au2 Au 0.33333 0.66667 0.36983 1.00000
  Au3 Au 0.66667 0.33333 0.03650 1.00000
  N1 N 0.00000 0.00000 0.60458 1.00000
  N2 N 0.33333 0.66667 0.27125 1.00000
  N3 N 0.66667 0.33333 0.93791 1.00000
  F1 F 0.00000 0.00000 0.80234 1.00000
  F2 F 0.33333 0.66667 0.46900 1.00000
  F3 F 0.66667 0.33333 0.13567 1.00000
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