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Ag4Sn4Hg3

Alexandria ALEX

Alex-ID: agm009090675 · Space group: P1 (#1)

Basic Information

Formula
Ag4Sn4Hg3
Alex-ID
agm009090675
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
258.19
ų
Cell a
3.2242
Å
Cell b
12.3775
Å
Cell c
9.7968
Å
α angle
118.34
°
β angle
128.81
°
γ angle
83.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4Sn4Hg3
Ag
4.00 · 36.4%
Sn
4.00 · 36.4%
Hg
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0922
eV/atom
Formation energy
0.0872
eV/atom
Corrected total energy
-27.5404
eV
Raw total energy
-27.5404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1958
eV
DOS at Fermi level
2.0949
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_653_spg1

Decomposition

Ag3Sn Sn Hg

Computed at

2024-06-24 11:28:53.000972

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: agm009090675).

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 agm009090675
data_agm009090675
_cell_length_a     3.22415
_cell_length_b     12.37753
_cell_length_c     9.79676
_cell_angle_alpha  118.33647
_cell_angle_beta   128.81065
_cell_angle_gamma  83.54634
_cell_volume       258.19237
_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 0.01392 0.58491 0.27158 1.00000
  Ag2 Ag 0.64539 0.27145 0.51094 1.00000
  Ag3 Ag 0.48366 0.31180 0.95467 1.00000
  Ag4 Ag 0.55770 0.73915 0.08757 1.00000
  Sn1 Sn 0.35130 0.69090 0.71362 1.00000
  Sn2 Sn 0.80692 0.83478 0.48375 1.00000
  Sn3 Sn 0.76147 0.40978 0.35747 1.00000
  Sn4 Sn 0.39599 0.09976 0.59671 1.00000
  Hg1 Hg 0.18774 0.11065 0.00731 1.00000
  Hg2 Hg 0.05496 0.96435 0.15375 1.00000
  Hg3 Hg 0.74612 0.48864 0.86620 1.00000
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