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H7AuN2

Alexandria ALEX

Alex-ID: agm006201116 · Space group: P1 (#1)

Basic Information

Formula
H7AuN2
Alex-ID
agm006201116
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
133.34
ų
Cell a
19.0433
Å
Cell b
3.1757
Å
Cell c
11.9246
Å
α angle
110.97
°
β angle
134.43
°
γ angle
26.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H7AuN2
H
7.00 · 70.0%
Au
1.00 · 10.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3647
eV/atom
Formation energy
-0.0818
eV/atom
Corrected total energy
-42.6780
eV
Raw total energy
-42.6780
eV

Electronic Structure

Indirect band gap
2.2315
eV
Direct band gap
2.3795
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1419_spg1

Decomposition

H9N Au H3N

Computed at

2023-11-22 11:38:24

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: agm006201116).

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 agm006201116
data_agm006201116
_cell_length_a     19.04333
_cell_length_b     3.17570
_cell_length_c     11.92460
_cell_angle_alpha  110.97307
_cell_angle_beta   134.43457
_cell_angle_gamma  26.97868
_cell_volume       133.34476
_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
  H1 H 0.52135 0.43131 0.54207 1.00000
  H2 H 0.51848 0.15918 0.32826 1.00000
  H3 H 0.74984 0.27061 0.26495 1.00000
  H4 H 0.28474 0.61459 0.75150 1.00000
  H5 H 0.59064 0.06210 0.19292 1.00000
  H6 H 0.45790 0.74927 0.84480 1.00000
  H7 H 0.43503 0.01078 0.63048 1.00000
  Au1 Au 0.98638 0.03849 0.98290 1.00000
  N1 N 0.63589 0.04341 0.70891 1.00000
  N2 N 0.31976 0.12025 0.25322 1.00000
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