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AgHg(H2Ir)4

Alexandria ALEX

Alex-ID: agm007013949 · Space group: P1 (#1)

Basic Information

Formula
AgHg(H2Ir)4
Alex-ID
agm007013949
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
142.28
ų
Cell a
5.7046
Å
Cell b
5.6679
Å
Cell c
5.4261
Å
α angle
107.91
°
β angle
73.31
°
γ angle
120.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgHg(H2Ir)4
Ag
1.00 · 7.1%
Hg
1.00 · 7.1%
H
8.00 · 57.1%
Ir
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1796
eV/atom
Formation energy
0.1476
eV/atom
Corrected total energy
-62.5075
eV
Raw total energy
-62.5075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_491_spg1

Decomposition

Ag3H6Ir HgH4 Ir AgH6Ir

Computed at

2025-05-29 19:44:40

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: agm007013949).

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 agm007013949
data_agm007013949
_cell_length_a     5.70460
_cell_length_b     5.66795
_cell_length_c     5.42610
_cell_angle_alpha  107.90510
_cell_angle_beta   73.31499
_cell_angle_gamma  120.28997
_cell_volume       142.28213
_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 0.71559 0.25183 0.99889 1.00000
  Hg1 Hg 0.21402 0.22682 0.96857 1.00000
  H1 H 0.11795 0.78506 0.65515 1.00000
  H2 H 0.71065 0.56628 0.69835 1.00000
  H3 H 0.51940 0.79650 0.69154 1.00000
  H4 H 0.93154 0.68848 0.11095 1.00000
  H5 H 0.71695 0.89598 0.23261 1.00000
  H6 H 0.32224 0.61631 0.34279 1.00000
  H7 H 0.28725 0.92763 0.23929 1.00000
  H8 H 0.12024 0.42705 0.69560 1.00000
  Ir1 Ir 0.47011 0.97822 0.48452 1.00000
  Ir2 Ir 0.45400 0.46481 0.52251 1.00000
  Ir3 Ir 0.97265 0.92841 0.36558 1.00000
  Ir4 Ir 0.94740 0.44663 0.49362 1.00000
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