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As2H7Au

Alexandria ALEX

Alex-ID: agm006200968 · Space group: P1 (#1)

Basic Information

Formula
As2H7Au
Alex-ID
agm006200968
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
153.69
ų
Cell a
4.8893
Å
Cell b
4.9905
Å
Cell c
6.5880
Å
α angle
89.87
°
β angle
72.96
°
γ angle
90.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As2H7Au
As
2.00 · 20.0%
H
7.00 · 70.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1214
eV/atom
Formation energy
0.0596
eV/atom
Corrected total energy
-34.6582
eV
Raw total energy
-34.6582
eV

Electronic Structure

Indirect band gap
1.9264
eV
Direct band gap
1.9264
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_948_spg1

Decomposition

AsH AsH9 Au

Computed at

2024-01-31 17:32:25

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: agm006200968).

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 agm006200968
data_agm006200968
_cell_length_a     4.88935
_cell_length_b     4.99049
_cell_length_c     6.58801
_cell_angle_alpha  89.86598
_cell_angle_beta   72.96269
_cell_angle_gamma  90.45568
_cell_volume       153.68780
_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 0.71368 0.81525 0.18254 1.00000
  As2 As 0.33941 0.28670 0.80390 1.00000
  H1 H 0.65554 0.81029 0.42402 1.00000
  H2 H 0.96915 0.32872 0.44466 1.00000
  H3 H 0.47802 0.03718 0.20062 1.00000
  H4 H 0.49695 0.02926 0.71995 1.00000
  H5 H 0.58005 0.47900 0.69148 1.00000
  H6 H 0.47661 0.59109 0.19605 1.00000
  H7 H 0.16534 0.30599 0.64518 1.00000
  Au1 Au 0.12524 0.31653 0.19159 1.00000
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