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Ag(As3H)2

Alexandria ALEX

Alex-ID: agm097129280 · Space group: P1 (#1)

Basic Information

Formula
Ag(As3H)2
Alex-ID
agm097129280
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
212.05
ų
Cell a
4.7944
Å
Cell b
6.1763
Å
Cell c
8.0133
Å
α angle
93.33
°
β angle
75.38
°
γ angle
69.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag(As3H)2
Ag
1.00 · 11.1%
As
6.00 · 66.7%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1482
eV/atom
Formation energy
0.1171
eV/atom
Corrected total energy
-36.1738
eV
Raw total energy
-36.1738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2277_spg2

Decomposition

Ag AsH As

Computed at

2025-04-06 23:26:53

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: agm097129280).

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 agm097129280
data_agm097129280
_cell_length_a     4.79442
_cell_length_b     6.17626
_cell_length_c     8.01333
_cell_angle_alpha  93.32829
_cell_angle_beta   75.38436
_cell_angle_gamma  69.37705
_cell_volume       212.04820
_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
  Ag1 Ag 0.83286 0.71651 0.08489 1.00000
  As1 As 0.42452 0.38729 0.93632 1.00000
  As2 As 0.53050 0.49267 0.55304 1.00000
  As3 As 0.86207 0.34705 0.24803 1.00000
  As4 As 0.85630 0.50214 0.76026 1.00000
  As5 As 0.50818 0.15756 0.17758 1.00000
  As6 As 0.37599 0.16978 0.67626 1.00000
  H1 H 0.08897 0.82032 0.43486 1.00000
  H2 H 0.02061 0.90667 0.37876 1.00000
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