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Ag3Hg(PO4)2

Alexandria ALEX

Alex-ID: agm077933307 · Space group: P-1 (#2)

Basic Information

Formula
Ag3Hg(PO4)2
Alex-ID
agm077933307
Elements
4
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
205.76
ų
Cell a
5.1814
Å
Cell b
6.1191
Å
Cell c
7.0162
Å
α angle
89.00
°
β angle
81.52
°
γ angle
69.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3Hg(PO4)2
Ag
3.00 · 21.4%
Hg
1.00 · 7.1%
P
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-1.5747
eV/atom
Corrected total energy
-81.4452
eV
Raw total energy
-75.8269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3693
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_84_spg164

Decomposition

Ag2PO4 Ag3PO4 Hg3(PO4)2

Computed at

2025-01-10 01:11:18

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: agm077933307).

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 agm077933307
data_agm077933307
_cell_length_a     5.18139
_cell_length_b     6.11915
_cell_length_c     7.01616
_cell_angle_alpha  89.00396
_cell_angle_beta   81.51652
_cell_angle_gamma  69.36433
_cell_volume       205.75824
_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 0.24778 0.35975 0.28518 1.00000
  Ag2 Ag 0.75222 0.64025 0.71482 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  P1 P 0.37258 0.21239 0.76012 1.00000
  P2 P 0.62742 0.78761 0.23988 1.00000
  O1 O 0.19844 0.38977 0.62246 1.00000
  O2 O 0.80156 0.61023 0.37754 1.00000
  O3 O 0.31599 0.79328 0.27210 1.00000
  O4 O 0.68401 0.20672 0.72790 1.00000
  O5 O 0.36757 0.96301 0.71340 1.00000
  O6 O 0.63243 0.03699 0.28660 1.00000
  O7 O 0.24029 0.28592 0.96998 1.00000
  O8 O 0.75971 0.71408 0.03002 1.00000
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