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AgHg2H7

Alexandria ALEX

Alex-ID: agm006199527 · Space group: Fm-3m (#225)

Basic Information

Formula
AgHg2H7
Alex-ID
agm006199527
Elements
3
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
94.97
ų
Cell a
5.1212
Å
Cell b
5.1211
Å
Cell c
5.1209
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgHg2H7
H
7.00 · 70.0%
Hg
2.00 · 20.0%
Ag
1.00 · 10.0%

Energy & Stability

Energy above hull
0.8187
eV/atom
Formation energy
0.7552
eV/atom
Corrected total energy
-18.6994
eV
Raw total energy
-18.6994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0300
eV
DOS at Fermi level
2.2823
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_267_spg139

Decomposition

Ag HgH4 Hg

Computed at

2024-02-06 16:57:34

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: agm006199527).

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 agm006199527
data_agm006199527
_cell_length_a     5.12123
_cell_length_b     5.12106
_cell_length_c     5.12092
_cell_angle_alpha  60.00308
_cell_angle_beta   59.99983
_cell_angle_gamma  59.99711
_cell_volume       94.96573
_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
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.25673 0.74327 0.25673 1.00000
  H3 H 0.74326 0.25674 0.25674 1.00000
  H4 H 0.25674 0.74326 0.74326 1.00000
  H5 H 0.74313 0.74313 0.25687 1.00000
  H6 H 0.25687 0.25687 0.74313 1.00000
  H7 H 0.74327 0.25673 0.74327 1.00000
  Hg1 Hg 0.75000 0.75000 0.75000 1.00000
  Hg2 Hg 0.25000 0.25000 0.25000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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