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InAgH5

Alexandria ALEX

Alex-ID: agm006608912 · Space group: C2/c (#15)

Basic Information

Formula
InAgH5
Alex-ID
agm006608912
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
166.87
ų
Cell a
5.0298
Å
Cell b
5.0298
Å
Cell c
8.0315
Å
α angle
66.99
°
β angle
66.99
°
γ angle
68.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InAgH5
In
2.00 · 14.3%
Ag
2.00 · 14.3%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.3308
eV/atom
Formation energy
0.3088
eV/atom
Corrected total energy
-39.3164
eV
Raw total energy
-39.3164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0677
eV
DOS at Fermi level
1.9363
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_620_spg15

Decomposition

In2Ag5 InH10 InH2

Computed at

2024-01-29 00:52:35.024078

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: agm006608912).

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 agm006608912
data_agm006608912
_cell_length_a     5.02980
_cell_length_b     5.02980
_cell_length_c     8.03146
_cell_angle_alpha  66.99343
_cell_angle_beta   66.99343
_cell_angle_gamma  68.84417
_cell_volume       166.87361
_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 0.00000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.46683 0.53317 0.75000 1.00000
  Ag2 Ag 0.53317 0.46683 0.25000 1.00000
  H1 H 0.71535 0.76484 0.64060 1.00000
  H2 H 0.68689 0.27099 0.91627 1.00000
  H3 H 0.76484 0.71535 0.14060 1.00000
  H4 H 0.14488 0.85512 0.75000 1.00000
  H5 H 0.72901 0.31311 0.58373 1.00000
  H6 H 0.27099 0.68689 0.41627 1.00000
  H7 H 0.85512 0.14488 0.25000 1.00000
  H8 H 0.23516 0.28465 0.85940 1.00000
  H9 H 0.31311 0.72901 0.08373 1.00000
  H10 H 0.28465 0.23516 0.35940 1.00000
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