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In2Ag2H7

Alexandria ALEX

Alex-ID: agm006349633 · Space group: C2/m (#12)

Basic Information

Formula
In2Ag2H7
Alex-ID
agm006349633
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.70
ų
Cell a
5.2010
Å
Cell b
5.2010
Å
Cell c
6.0695
Å
α angle
75.57
°
β angle
75.57
°
γ angle
99.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Ag2H7
In
2.00 · 18.2%
Ag
2.00 · 18.2%
H
7.00 · 63.6%

Energy & Stability

Energy above hull
0.2926
eV/atom
Formation energy
0.2699
eV/atom
Corrected total energy
-30.9505
eV
Raw total energy
-30.9505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.5388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_1109_spg8

Decomposition

In2Ag5 InH10 InH2

Computed at

2024-01-30 11:30:30

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: agm006349633).

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 agm006349633
data_agm006349633
_cell_length_a     5.20097
_cell_length_b     5.20097
_cell_length_c     6.06949
_cell_angle_alpha  75.57215
_cell_angle_beta   75.57215
_cell_angle_gamma  99.07704
_cell_volume       149.69803
_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 0.24055 0.24055 0.58898 1.00000
  In2 In 0.75945 0.75945 0.41102 1.00000
  Ag1 Ag 0.31951 0.68049 0.00000 1.00000
  Ag2 Ag 0.68049 0.31951 0.00000 1.00000
  H1 H 0.96817 0.59674 0.21467 1.00000
  H2 H 0.40326 0.03183 0.78533 1.00000
  H3 H 0.03183 0.40326 0.78533 1.00000
  H4 H 0.59674 0.96817 0.21467 1.00000
  H5 H 0.00000 0.00000 0.50000 1.00000
  H6 H 0.57963 0.57963 0.75451 1.00000
  H7 H 0.42037 0.42037 0.24549 1.00000
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