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Al2AgHgH6

Alexandria ALEX

Alex-ID: agm007479079 · Space group: P-1 (#2)

Basic Information

Formula
Al2AgHgH6
Alex-ID
agm007479079
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
119.42
ų
Cell a
2.7924
Å
Cell b
8.0343
Å
Cell c
6.3276
Å
α angle
61.17
°
β angle
106.01
°
γ angle
99.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2AgHgH6
Al
2.00 · 20.0%
Ag
1.00 · 10.0%
Hg
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2141
eV/atom
Formation energy
0.1160
eV/atom
Corrected total energy
-28.9814
eV
Raw total energy
-28.9814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9851
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1821_spg12

Decomposition

AlH3 AlAg4 Hg HgH4

Computed at

2024-02-07 21:25:08

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: agm007479079).

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 agm007479079
data_agm007479079
_cell_length_a     2.79242
_cell_length_b     8.03429
_cell_length_c     6.32761
_cell_angle_alpha  61.17445
_cell_angle_beta   106.01119
_cell_angle_gamma  99.86907
_cell_volume       119.42169
_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
  Al1 Al 0.99841 0.42211 0.84976 1.00000
  Al2 Al 0.00159 0.57789 0.15024 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  H1 H 0.42877 0.53421 0.65391 1.00000
  H2 H 0.77310 0.23093 0.79518 1.00000
  H3 H 0.58399 0.34827 0.07258 1.00000
  H4 H 0.57123 0.46579 0.34609 1.00000
  H5 H 0.22690 0.76907 0.20482 1.00000
  H6 H 0.41601 0.65173 0.92742 1.00000
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