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Ag(H2I)6

Alexandria ALEX

Alex-ID: agm006113665 · Space group: R-3 (#148)

Basic Information

Formula
Ag(H2I)6
Alex-ID
agm006113665
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
500.09
ų
Cell a
10.2052
Å
Cell b
10.2053
Å
Cell c
10.2052
Å
α angle
116.56
°
β angle
116.56
°
γ angle
116.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag(H2I)6
Ag
1.00 · 5.3%
H
12.00 · 63.2%
I
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1293
eV/atom
Formation energy
0.0262
eV/atom
Corrected total energy
-50.5305
eV
Raw total energy
-50.5305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8095
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_114_spg148

Decomposition

AgH4I H6I I

Computed at

2023-07-12 10:06:22.932293

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: agm006113665).

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 agm006113665
data_agm006113665
_cell_length_a     10.20524
_cell_length_b     10.20526
_cell_length_c     10.20523
_cell_angle_alpha  116.56065
_cell_angle_beta   116.56044
_cell_angle_gamma  116.56070
_cell_volume       500.08546
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.27442 0.13626 0.32473 1.00000
  H2 H 0.13626 0.32473 0.27442 1.00000
  H3 H 0.32473 0.27442 0.13626 1.00000
  H4 H 0.72558 0.86374 0.67527 1.00000
  H5 H 0.86374 0.67527 0.72558 1.00000
  H6 H 0.67527 0.72558 0.86374 1.00000
  H7 H 0.81472 0.93643 0.68853 1.00000
  H8 H 0.31147 0.18528 0.06357 1.00000
  H9 H 0.06357 0.31147 0.18528 1.00000
  H10 H 0.18528 0.06357 0.31147 1.00000
  H11 H 0.68853 0.81472 0.93643 1.00000
  H12 H 0.93643 0.68853 0.81472 1.00000
  I1 I 0.04995 0.19396 0.64402 1.00000
  I2 I 0.80604 0.35598 0.95005 1.00000
  I3 I 0.35598 0.95005 0.80605 1.00000
  I4 I 0.95005 0.80604 0.35598 1.00000
  I5 I 0.19396 0.64402 0.04995 1.00000
  I6 I 0.64402 0.04995 0.19395 1.00000
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