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Ag2Hg7(As2Cl3)2

Alexandria ALEX

Alex-ID: agm008654028 · Space group: Pa-3 (#205)

Alexandria Database API

Basic Information

Formula
Ag2Hg7(As2Cl3)2
Alex-ID
agm008654028
Elements
4
Sites
76
Space group
Pa-3 (#205)
Crystal system
cubic
Volume
2,333.54
ų
Cell a
13.2639
Å
Cell b
13.2639
Å
Cell c
13.2639
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2Hg7(As2Cl3)2
Ag
8.00 · 10.5%
Hg
28.00 · 36.8%
As
16.00 · 21.1%
Cl
24.00 · 31.6%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-0.4889
eV/atom
Corrected total energy
-174.5546
eV
Raw total energy
-174.5545
eV

Electronic Structure

Indirect band gap
0.8974
eV
Direct band gap
0.8974
eV
DOS at Fermi level
-0.4762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C6D7_0_spg205

Decomposition

HgCl Ag As Hg

Computed at

2024-10-26 17:56:04.063803

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: agm008654028).

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 agm008654028
data_agm008654028
_cell_length_a     13.26392
_cell_length_b     13.26392
_cell_length_c     13.26392
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2333.54133
_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 0.22342 0.22342 0.22342 1.00000
  Ag2 Ag 0.27658 0.77658 0.72342 1.00000
  Ag3 Ag 0.72342 0.27658 0.77658 1.00000
  Ag4 Ag 0.77658 0.72342 0.27658 1.00000
  Ag5 Ag 0.77658 0.77658 0.77658 1.00000
  Ag6 Ag 0.72342 0.22342 0.27658 1.00000
  Ag7 Ag 0.27658 0.72342 0.22342 1.00000
  Ag8 Ag 0.22342 0.27658 0.72342 1.00000
  Hg1 Hg 0.20825 0.42102 0.44245 1.00000
  Hg2 Hg 0.44245 0.20825 0.42102 1.00000
  Hg3 Hg 0.42102 0.44245 0.20825 1.00000
  Hg4 Hg 0.07898 0.55755 0.70825 1.00000
  Hg5 Hg 0.94245 0.29175 0.57898 1.00000
  Hg6 Hg 0.57898 0.94245 0.29175 1.00000
  Hg7 Hg 0.05755 0.79175 0.92102 1.00000
  Hg8 Hg 0.55755 0.70825 0.07898 1.00000
  Hg9 Hg 0.92102 0.05755 0.79175 1.00000
  Hg10 Hg 0.70825 0.07898 0.55755 1.00000
  Hg11 Hg 0.79175 0.92102 0.05755 1.00000
  Hg12 Hg 0.29175 0.57898 0.94245 1.00000
  Hg13 Hg 0.79175 0.57898 0.55755 1.00000
  Hg14 Hg 0.55755 0.79175 0.57898 1.00000
  Hg15 Hg 0.57898 0.55755 0.79175 1.00000
  Hg16 Hg 0.92102 0.44245 0.29175 1.00000
  Hg17 Hg 0.05755 0.70825 0.42102 1.00000
  Hg18 Hg 0.42102 0.05755 0.70825 1.00000
  Hg19 Hg 0.94245 0.20825 0.07898 1.00000
  Hg20 Hg 0.44245 0.29175 0.92102 1.00000
  Hg21 Hg 0.07898 0.94245 0.20825 1.00000
  Hg22 Hg 0.29175 0.92102 0.44245 1.00000
  Hg23 Hg 0.20825 0.07898 0.94245 1.00000
  Hg24 Hg 0.70825 0.42102 0.05755 1.00000
  Hg25 Hg 0.50000 0.50000 0.50000 1.00000
  Hg26 Hg 0.00000 0.50000 0.00000 1.00000
  Hg27 Hg 0.00000 0.00000 0.50000 1.00000
  Hg28 Hg 0.50000 0.00000 0.00000 1.00000
  As1 As 0.05290 0.05290 0.05290 1.00000
  As2 As 0.44710 0.94710 0.55290 1.00000
  As3 As 0.55290 0.44710 0.94710 1.00000
  As4 As 0.94710 0.55290 0.44710 1.00000
  As5 As 0.94710 0.94710 0.94710 1.00000
  As6 As 0.55290 0.05290 0.44710 1.00000
  As7 As 0.44710 0.55290 0.05290 1.00000
  As8 As 0.05290 0.44710 0.55290 1.00000
  As9 As 0.38942 0.38942 0.38942 1.00000
  As10 As 0.11058 0.61058 0.88942 1.00000
  As11 As 0.88942 0.11058 0.61058 1.00000
  As12 As 0.61058 0.88942 0.11058 1.00000
  As13 As 0.61058 0.61058 0.61058 1.00000
  As14 As 0.88942 0.38942 0.11058 1.00000
  As15 As 0.11058 0.88942 0.38942 1.00000
  As16 As 0.38942 0.11058 0.88942 1.00000
  Cl1 Cl 0.17379 0.57458 0.28093 1.00000
  Cl2 Cl 0.28093 0.17379 0.57458 1.00000
  Cl3 Cl 0.57458 0.28093 0.17379 1.00000
  Cl4 Cl 0.92542 0.71907 0.67379 1.00000
  Cl5 Cl 0.78093 0.32621 0.42542 1.00000
  Cl6 Cl 0.42542 0.78093 0.32621 1.00000
  Cl7 Cl 0.21907 0.82621 0.07458 1.00000
  Cl8 Cl 0.71907 0.67379 0.92542 1.00000
  Cl9 Cl 0.07458 0.21907 0.82621 1.00000
  Cl10 Cl 0.67379 0.92542 0.71907 1.00000
  Cl11 Cl 0.82621 0.07458 0.21907 1.00000
  Cl12 Cl 0.32621 0.42542 0.78093 1.00000
  Cl13 Cl 0.82621 0.42542 0.71907 1.00000
  Cl14 Cl 0.71907 0.82621 0.42542 1.00000
  Cl15 Cl 0.42542 0.71907 0.82621 1.00000
  Cl16 Cl 0.07458 0.28093 0.32621 1.00000
  Cl17 Cl 0.21907 0.67379 0.57458 1.00000
  Cl18 Cl 0.57458 0.21907 0.67379 1.00000
  Cl19 Cl 0.78093 0.17379 0.92542 1.00000
  Cl20 Cl 0.28093 0.32621 0.07458 1.00000
  Cl21 Cl 0.92542 0.78093 0.17379 1.00000
  Cl22 Cl 0.32621 0.07458 0.28093 1.00000
  Cl23 Cl 0.17379 0.92542 0.78093 1.00000
  Cl24 Cl 0.67379 0.57458 0.21907 1.00000
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