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Sr(AgHg)2

Alexandria ALEX

Alex-ID: agm002947516 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr(AgHg)2
Alex-ID
agm002947516
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
130.95
ų
Cell a
4.5388
Å
Cell b
4.5388
Å
Cell c
7.1209
Å
α angle
71.42
°
β angle
71.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(AgHg)2
Sr
1.00 · 20.0%
Hg
2.00 · 40.0%
Ag
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0784
eV/atom
Formation energy
-0.1924
eV/atom
Corrected total energy
-9.0759
eV
Raw total energy
-9.0759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1781
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

SrHg2 Ag

Computed at

2017-01-13 18:33:58

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: agm002947516).

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 agm002947516
data_agm002947516
_cell_length_a     4.53878
_cell_length_b     4.53878
_cell_length_c     7.12090
_cell_angle_alpha  71.41603
_cell_angle_beta   71.41603
_cell_angle_gamma  90.00000
_cell_volume       130.95006
_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 0.00000 0.00000 1.00000
  Hg1 Hg 0.75000 0.25000 0.50000 1.00000
  Hg2 Hg 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.39393 0.39393 0.21214 1.00000
  Ag2 Ag 0.60607 0.60607 0.78786 1.00000
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