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AgHg3H2

Alexandria ALEX

Alex-ID: agm005696054 · Space group: Cmmm (#65)

Basic Information

Formula
AgHg3H2
Alex-ID
agm005696054
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
234.42
ų
Cell a
5.8350
Å
Cell b
6.0898
Å
Cell c
7.1958
Å
α angle
90.02
°
β angle
66.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgHg3H2
Ag
2.00 · 16.7%
Hg
6.00 · 50.0%
H
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3028
eV/atom
Formation energy
0.2725
eV/atom
Corrected total energy
-17.5566
eV
Raw total energy
-17.5566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8428
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_985_spg65

Decomposition

Ag HgH4 Hg

Computed at

2023-07-10 17:14:56.886767

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: agm005696054).

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 agm005696054
data_agm005696054
_cell_length_a     5.83497
_cell_length_b     6.08985
_cell_length_c     7.19584
_cell_angle_alpha  90.01754
_cell_angle_beta   66.45920
_cell_angle_gamma  89.99810
_cell_volume       234.41725
_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 0.99960 0.74999 0.00003 1.00000
  Ag2 Ag 0.00040 0.25001 0.99997 1.00000
  Hg1 Hg 0.50041 0.25000 0.00003 1.00000
  Hg2 Hg 0.49959 0.75000 0.99997 1.00000
  Hg3 Hg 0.19613 0.99983 0.60978 1.00000
  Hg4 Hg 0.80384 0.50014 0.39025 1.00000
  Hg5 Hg 0.19616 0.49985 0.60975 1.00000
  Hg6 Hg 0.80387 0.00017 0.39022 1.00000
  H1 H 0.62934 0.74982 0.74328 1.00000
  H2 H 0.63004 0.24982 0.74335 1.00000
  H3 H 0.36996 0.75018 0.25665 1.00000
  H4 H 0.37066 0.25018 0.25672 1.00000
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