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Sr3Ag6Hg5

Alexandria ALEX

Alex-ID: agm005707798 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Sr3Ag6Hg5
Alex-ID
agm005707798
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
703.00
ų
Cell a
4.8047
Å
Cell b
10.3397
Å
Cell c
14.1508
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ag6Hg5
Sr
6.00 · 21.4%
Ag
12.00 · 42.9%
Hg
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-0.2557
eV/atom
Corrected total energy
-55.1218
eV
Raw total energy
-55.1218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
13.1840
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_16_spg59

Decomposition

SrAg5 SrHg2 Ag

Computed at

2023-06-30 15:06:25.365408

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: agm005707798).

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 agm005707798
data_agm005707798
_cell_length_a     4.80469
_cell_length_b     10.33972
_cell_length_c     14.15077
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       702.99876
_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 0.00000 0.25208 0.69078 1.00000
  Sr2 Sr 0.50000 0.74792 0.19078 1.00000
  Sr3 Sr 0.50000 0.74792 0.80922 1.00000
  Sr4 Sr 0.00000 0.24287 0.00000 1.00000
  Sr5 Sr 0.50000 0.75713 0.50000 1.00000
  Sr6 Sr 0.00000 0.25208 0.30922 1.00000
  Ag1 Ag 0.00000 0.96146 0.88441 1.00000
  Ag2 Ag 0.50000 0.03854 0.61559 1.00000
  Ag3 Ag 0.50000 0.36852 0.83844 1.00000
  Ag4 Ag 0.50000 0.53522 0.00000 1.00000
  Ag5 Ag 0.00000 0.46478 0.50000 1.00000
  Ag6 Ag 0.00000 0.63148 0.66156 1.00000
  Ag7 Ag 0.00000 0.63148 0.33844 1.00000
  Ag8 Ag 0.50000 0.94812 0.00000 1.00000
  Ag9 Ag 0.00000 0.96146 0.11559 1.00000
  Ag10 Ag 0.50000 0.36852 0.16156 1.00000
  Ag11 Ag 0.00000 0.05188 0.50000 1.00000
  Ag12 Ag 0.50000 0.03854 0.38441 1.00000
  Hg1 Hg 0.00000 0.51691 0.85779 1.00000
  Hg2 Hg 0.00000 0.90415 0.67809 1.00000
  Hg3 Hg 0.00000 0.73288 1.00000 1.00000
  Hg4 Hg 0.50000 0.48309 0.64221 1.00000
  Hg5 Hg 0.50000 0.26712 0.50000 1.00000
  Hg6 Hg 0.00000 0.51691 0.14221 1.00000
  Hg7 Hg 0.50000 0.48309 0.35779 1.00000
  Hg8 Hg 0.00000 0.90415 0.32191 1.00000
  Hg9 Hg 0.50000 0.09585 0.82191 1.00000
  Hg10 Hg 0.50000 0.09585 0.17809 1.00000
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