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HEAS Data Platform · Materials Science Database

Ag5(SnHg4)3

Alexandria ALEX

Alex-ID: agm001253545 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Ag5(SnHg4)3
Alex-ID
agm001253545
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,396.31
ų
Cell a
14.6012
Å
Cell b
14.6012
Å
Cell c
14.6012
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5(SnHg4)3
Sn
12.00 · 15.0%
Ag
20.00 · 25.0%
Hg
48.00 · 60.0%

Energy & Stability

Energy above hull
0.2806
eV/atom
Formation energy
0.2772
eV/atom
Corrected total energy
-100.2084
eV
Raw total energy
-100.2084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
44.1239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

Ag3Sn Sn Hg

Computed at

2021-07-01 14:13:18.604252

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: agm001253545).

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 agm001253545
data_agm001253545
_cell_length_a     14.60119
_cell_length_b     14.60119
_cell_length_c     14.60119
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2396.30733
_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
  Sn1 Sn 0.75000 0.37500 0.12500 1.00000
  Sn2 Sn 0.87500 0.75000 0.12500 1.00000
  Sn3 Sn 0.37500 0.75000 0.62500 1.00000
  Sn4 Sn 0.25000 0.12500 0.37500 1.00000
  Sn5 Sn 0.87500 0.12500 0.25000 1.00000
  Sn6 Sn 0.37500 0.62500 0.25000 1.00000
  Sn7 Sn 0.62500 0.37500 0.75000 1.00000
  Sn8 Sn 0.12500 0.87500 0.75000 1.00000
  Sn9 Sn 0.75000 0.87500 0.62500 1.00000
  Sn10 Sn 0.62500 0.25000 0.37500 1.00000
  Sn11 Sn 0.12500 0.25000 0.87500 1.00000
  Sn12 Sn 0.25000 0.62500 0.87500 1.00000
  Ag1 Ag 0.12500 0.37500 0.25000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  Ag4 Ag 0.37500 0.25000 0.12500 1.00000
  Ag5 Ag 0.50000 0.00000 0.50000 1.00000
  Ag6 Ag 0.50000 0.50000 0.00000 1.00000
  Ag7 Ag 0.12500 0.75000 0.37500 1.00000
  Ag8 Ag 0.75000 0.12500 0.87500 1.00000
  Ag9 Ag 0.75000 0.62500 0.37500 1.00000
  Ag10 Ag 0.37500 0.12500 0.75000 1.00000
  Ag11 Ag 0.62500 0.87500 0.25000 1.00000
  Ag12 Ag 0.50000 0.50000 0.50000 1.00000
  Ag13 Ag 0.50000 0.00000 0.00000 1.00000
  Ag14 Ag 0.00000 0.00000 0.50000 1.00000
  Ag15 Ag 0.25000 0.37500 0.62500 1.00000
  Ag16 Ag 0.25000 0.87500 0.12500 1.00000
  Ag17 Ag 0.00000 0.50000 0.50000 1.00000
  Ag18 Ag 0.87500 0.25000 0.62500 1.00000
  Ag19 Ag 0.62500 0.75000 0.87500 1.00000
  Ag20 Ag 0.87500 0.62500 0.75000 1.00000
  Hg1 Hg 0.72714 0.12704 0.05616 1.00000
  Hg2 Hg 0.32903 0.55616 0.42912 1.00000
  Hg3 Hg 0.94384 0.37296 0.27286 1.00000
  Hg4 Hg 0.55616 0.22714 0.12704 1.00000
  Hg5 Hg 0.60010 0.72714 0.67097 1.00000
  Hg6 Hg 0.94384 0.57088 0.17097 1.00000
  Hg7 Hg 0.32903 0.77286 0.39990 1.00000
  Hg8 Hg 0.07088 0.89990 0.12704 1.00000
  Hg9 Hg 0.57088 0.94384 0.67097 1.00000
  Hg10 Hg 0.72714 0.60010 0.17097 1.00000
  Hg11 Hg 0.77286 0.44384 0.37296 1.00000
  Hg12 Hg 0.82903 0.92912 0.05616 1.00000
  Hg13 Hg 0.12704 0.72714 0.55616 1.00000
  Hg14 Hg 0.37296 0.42912 0.10010 1.00000
  Hg15 Hg 0.10010 0.92912 0.37296 1.00000
  Hg16 Hg 0.39990 0.12704 0.57088 1.00000
  Hg17 Hg 0.10010 0.17097 0.22714 1.00000
  Hg18 Hg 0.44384 0.67097 0.07088 1.00000
  Hg19 Hg 0.82903 0.89990 0.27286 1.00000
  Hg20 Hg 0.12704 0.39990 0.07088 1.00000
  Hg21 Hg 0.37296 0.94384 0.77286 1.00000
  Hg22 Hg 0.57088 0.62704 0.39990 1.00000
  Hg23 Hg 0.92912 0.82903 0.55616 1.00000
  Hg24 Hg 0.77286 0.32903 0.89990 1.00000
  Hg25 Hg 0.42912 0.37296 0.60010 1.00000
  Hg26 Hg 0.07088 0.17097 0.44384 1.00000
  Hg27 Hg 0.22714 0.67097 0.10010 1.00000
  Hg28 Hg 0.17097 0.10010 0.72714 1.00000
  Hg29 Hg 0.62704 0.05616 0.22714 1.00000
  Hg30 Hg 0.87296 0.60010 0.92912 1.00000
  Hg31 Hg 0.55616 0.32903 0.92912 1.00000
  Hg32 Hg 0.60010 0.87296 0.42912 1.00000
  Hg33 Hg 0.89990 0.82903 0.77286 1.00000
  Hg34 Hg 0.89990 0.07088 0.62704 1.00000
  Hg35 Hg 0.87296 0.27286 0.44384 1.00000
  Hg36 Hg 0.17097 0.07088 0.94384 1.00000
  Hg37 Hg 0.62704 0.57088 0.89990 1.00000
  Hg38 Hg 0.42912 0.05616 0.32903 1.00000
  Hg39 Hg 0.27286 0.39990 0.82903 1.00000
  Hg40 Hg 0.22714 0.55616 0.62704 1.00000
  Hg41 Hg 0.92912 0.10010 0.87296 1.00000
  Hg42 Hg 0.67097 0.22714 0.60010 1.00000
  Hg43 Hg 0.44384 0.77286 0.87296 1.00000
  Hg44 Hg 0.05616 0.42912 0.82903 1.00000
  Hg45 Hg 0.39990 0.27286 0.32903 1.00000
  Hg46 Hg 0.05616 0.62704 0.72714 1.00000
  Hg47 Hg 0.67097 0.44384 0.57088 1.00000
  Hg48 Hg 0.27286 0.87296 0.94384 1.00000
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