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Ac3Ag4HgO8

Alexandria ALEX

Alex-ID: agm004712907 · Space group: C2/m (#12)

Basic Information

Formula
Ac3Ag4HgO8
Alex-ID
agm004712907
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.03
ų
Cell a
7.2709
Å
Cell b
6.7073
Å
Cell c
7.9573
Å
α angle
122.75
°
β angle
117.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Ag4HgO8
Ac
3.00 · 18.8%
Ag
4.00 · 25.0%
Hg
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2340
eV/atom
Formation energy
-1.8049
eV/atom
Corrected total energy
-92.6354
eV
Raw total energy
-87.0170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9453
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Ag2O AcAgO3 Ac2HgO4 Ag

Computed at

2022-07-10 04:48:58.775781

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: agm004712907).

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 agm004712907
data_agm004712907
_cell_length_a     7.27093
_cell_length_b     6.70731
_cell_length_c     7.95726
_cell_angle_alpha  122.74888
_cell_angle_beta   117.18559
_cell_angle_gamma  90.00000
_cell_volume       274.02562
_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
  Ac1 Ac 0.50000 0.50000 0.00000 1.00000
  Ac2 Ac 0.50000 0.50000 0.50000 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.00000 0.50000 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  Ag4 Ag 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.00000 0.50000 0.00000 1.00000
  O1 O 0.19229 0.69503 0.93796 1.00000
  O2 O 0.31069 0.81479 0.62137 1.00000
  O3 O 0.27653 0.27267 0.55306 1.00000
  O4 O 0.74567 0.69503 0.93796 1.00000
  O5 O 0.25433 0.30497 0.06204 1.00000
  O6 O 0.72347 0.72733 0.44694 1.00000
  O7 O 0.68931 0.18521 0.37863 1.00000
  O8 O 0.80771 0.30497 0.06204 1.00000
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