Navigation

HEAS Data Platform · Materials Science Database

Sr3(SnHg)4

Alexandria ALEX

Alex-ID: agm009347407 · Space group: Immm (#71)

Basic Information

Formula
Sr3(SnHg)4
Alex-ID
agm009347407
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
334.85
ų
Cell a
15.1948
Å
Cell b
15.1948
Å
Cell c
15.1948
Å
α angle
162.73
°
β angle
161.24
°
γ angle
25.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(SnHg)4
Sr
3.00 · 27.3%
Sn
4.00 · 36.4%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0535
eV/atom
Formation energy
-0.3853
eV/atom
Corrected total energy
-26.7623
eV
Raw total energy
-26.7623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0458
eV
DOS at Fermi level
3.6984
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

Sr(SnHg)2 SrSnHg

Computed at

2024-05-28 04:48:34.440898

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: agm009347407).

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 agm009347407
data_agm009347407
_cell_length_a     15.19476
_cell_length_b     15.19476
_cell_length_c     15.19476
_cell_angle_alpha  162.73418
_cell_angle_beta   161.23511
_cell_angle_gamma  25.60635
_cell_volume       334.84843
_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 0.14470 0.64470 0.50000 1.00000
  Sr2 Sr 0.85530 0.35530 0.50000 1.00000
  Sr3 Sr 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.59400 0.09400 0.50000 1.00000
  Sn2 Sn 0.75303 0.75303 0.00000 1.00000
  Sn3 Sn 0.24697 0.24697 0.00000 1.00000
  Sn4 Sn 0.40600 0.90600 0.50000 1.00000
  Hg1 Hg 0.04749 0.04749 0.00000 1.00000
  Hg2 Hg 0.95251 0.95251 0.00000 1.00000
  Hg3 Hg 0.31201 0.81201 0.50000 1.00000
  Hg4 Hg 0.68799 0.18799 0.50000 1.00000
Get direct link