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In(AgH2)3

Alexandria ALEX

Alex-ID: agm079268126 · Space group: R-3m (#166)

Basic Information

Formula
In(AgH2)3
Alex-ID
agm079268126
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
119.78
ų
Cell a
6.8700
Å
Cell b
6.8700
Å
Cell c
6.8700
Å
α angle
117.93
°
β angle
117.93
°
γ angle
117.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(AgH2)3
In
1.00 · 10.0%
Ag
3.00 · 30.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3594
eV/atom
Formation energy
0.3381
eV/atom
Corrected total energy
-27.3803
eV
Raw total energy
-27.3803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_139_spg65

Decomposition

InH10 InAg7 Ag

Computed at

2025-06-11 18:45:24

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: agm079268126).

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 agm079268126
data_agm079268126
_cell_length_a     6.86999
_cell_length_b     6.86999
_cell_length_c     6.86999
_cell_angle_alpha  117.92755
_cell_angle_beta   117.92755
_cell_angle_gamma  117.92755
_cell_volume       119.77568
_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
  In1 In 0.55783 0.55783 0.55783 1.00000
  Ag1 Ag 0.04748 0.54771 0.54771 1.00000
  Ag2 Ag 0.54771 0.04748 0.54771 1.00000
  Ag3 Ag 0.54771 0.54771 0.04748 1.00000
  H1 H 0.54793 0.33293 0.76257 1.00000
  H2 H 0.54793 0.76257 0.33293 1.00000
  H3 H 0.76257 0.54793 0.33293 1.00000
  H4 H 0.33293 0.54793 0.76257 1.00000
  H5 H 0.33293 0.76257 0.54793 1.00000
  H6 H 0.76257 0.33293 0.54793 1.00000
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