Navigation

HEAS Data Platform · Materials Science Database

Sr2In12Hg7

Alexandria ALEX

Alex-ID: agm005671007 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Sr2In12Hg7
Alex-ID
agm005671007
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
584.66
ų
Cell a
4.6433
Å
Cell b
12.0790
Å
Cell c
12.0444
Å
α angle
120.06
°
β angle
89.99
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2In12Hg7
Sr
2.00 · 9.5%
In
12.00 · 57.1%
Hg
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-0.0962
eV/atom
Corrected total energy
-41.1611
eV
Raw total energy
-41.1611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
8.5410
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_5_spg147

Decomposition

SrHg3 Hg In

Computed at

2023-06-22 08:40:56.782953

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: agm005671007).

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 agm005671007
data_agm005671007
_cell_length_a     4.64334
_cell_length_b     12.07895
_cell_length_c     12.04441
_cell_angle_alpha  120.06154
_cell_angle_beta   89.99157
_cell_angle_gamma  89.97612
_cell_volume       584.66329
_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 0.23452 0.33370 0.66678 1.00000
  Sr2 Sr 0.76548 0.66630 0.33322 1.00000
  In1 In 0.24397 0.61877 0.04449 1.00000
  In2 In 0.24395 0.42545 0.38117 1.00000
  In3 In 0.24417 0.95569 0.57489 1.00000
  In4 In 0.75603 0.38123 0.95551 1.00000
  In5 In 0.75605 0.57455 0.61883 1.00000
  In6 In 0.75583 0.04431 0.42511 1.00000
  In7 In 0.22645 0.10250 0.25560 1.00000
  In8 In 0.22577 0.15259 0.89751 1.00000
  In9 In 0.22621 0.74489 0.84759 1.00000
  In10 In 0.77355 0.89750 0.74440 1.00000
  In11 In 0.77423 0.84741 0.10249 1.00000
  In12 In 0.77379 0.25511 0.15241 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 0.27125 0.85845 0.29413 1.00000
  Hg3 Hg 0.27081 0.43498 0.14090 1.00000
  Hg4 Hg 0.27104 0.70595 0.56484 1.00000
  Hg5 Hg 0.72875 0.14155 0.70587 1.00000
  Hg6 Hg 0.72919 0.56502 0.85910 1.00000
  Hg7 Hg 0.72896 0.29405 0.43516 1.00000
Get direct link