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Ag4H2I5

Alexandria ALEX

Alex-ID: agm005676758 · Space group: P-1 (#2)

Basic Information

Formula
Ag4H2I5
Alex-ID
agm005676758
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
388.04
ų
Cell a
7.8676
Å
Cell b
8.7089
Å
Cell c
7.6823
Å
α angle
77.85
°
β angle
104.63
°
γ angle
57.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4H2I5
Ag
4.00 · 36.4%
H
2.00 · 18.2%
I
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2224
eV/atom
Formation energy
0.0121
eV/atom
Corrected total energy
-25.5020
eV
Raw total energy
-25.5020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4871
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_807_spg2

Decomposition

AgH4I I AgI

Computed at

2023-06-21 16:27:17.448190

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: agm005676758).

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 agm005676758
data_agm005676758
_cell_length_a     7.86755
_cell_length_b     8.70895
_cell_length_c     7.68225
_cell_angle_alpha  77.85440
_cell_angle_beta   104.62947
_cell_angle_gamma  57.34490
_cell_volume       388.03764
_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 0.64136 0.64820 0.33919 1.00000
  Ag2 Ag 0.07270 0.31820 0.97418 1.00000
  Ag3 Ag 0.35864 0.35180 0.66081 1.00000
  Ag4 Ag 0.92730 0.68180 0.02582 1.00000
  H1 H 0.70069 0.44303 0.53676 1.00000
  H2 H 0.29931 0.55697 0.46324 1.00000
  I1 I 0.06823 0.32414 0.33984 1.00000
  I2 I 0.93177 0.67586 0.66016 1.00000
  I3 I 0.18392 0.78331 0.23481 1.00000
  I4 I 0.50000 0.00000 0.00000 1.00000
  I5 I 0.81608 0.21669 0.76519 1.00000
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