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Sr3Ag8Hg3

Alexandria ALEX

Alex-ID: agm005687319 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Ag8Hg3
Alex-ID
agm005687319
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
342.25
ų
Cell a
4.8003
Å
Cell b
8.9770
Å
Cell c
9.0158
Å
α angle
68.56
°
β angle
74.56
°
γ angle
74.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ag8Hg3
Sr
3.00 · 21.4%
Ag
8.00 · 57.1%
Hg
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-0.2335
eV/atom
Corrected total energy
-32.2308
eV
Raw total energy
-32.2308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
5.2132
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

SrAg5 SrHg2 Ag

Computed at

2023-06-29 11:22:50.289825

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: agm005687319).

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 agm005687319
data_agm005687319
_cell_length_a     4.80035
_cell_length_b     8.97697
_cell_length_c     9.01577
_cell_angle_alpha  68.55500
_cell_angle_beta   74.56057
_cell_angle_gamma  74.49217
_cell_volume       342.24824
_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
  Sr1 Sr 0.30990 0.69238 0.68782 1.00000
  Sr2 Sr 0.69010 0.30762 0.31218 1.00000
  Sr3 Sr 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.12190 0.15254 0.60367 1.00000
  Ag2 Ag 0.87810 0.84746 0.39633 1.00000
  Ag3 Ag 0.87605 0.40094 0.84697 1.00000
  Ag4 Ag 0.12395 0.59906 0.15303 1.00000
  Ag5 Ag 0.49837 0.71703 0.28622 1.00000
  Ag6 Ag 0.50163 0.28297 0.71378 1.00000
  Ag7 Ag 0.31884 0.02881 0.33351 1.00000
  Ag8 Ag 0.68116 0.97119 0.66649 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.67282 0.69563 0.95873 1.00000
  Hg3 Hg 0.32718 0.30437 0.04127 1.00000
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