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Sr2In4Hg9

Alexandria ALEX

Alex-ID: agm005647124 · Space group: P-3m1 (#164)

Basic Information

Formula
Sr2In4Hg9
Alex-ID
agm005647124
Elements
3
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
417.07
ų
Cell a
5.1195
Å
Cell b
5.1195
Å
Cell c
18.3747
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2In4Hg9
Sr
2.00 · 13.3%
In
4.00 · 26.7%
Hg
9.00 · 60.0%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
-0.1548
eV/atom
Corrected total energy
-20.0286
eV
Raw total energy
-20.0286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0340
eV
DOS at Fermi level
6.8572
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C9_105_spg164

Decomposition

SrHg3 Hg In

Computed at

2023-06-15 12:19:27.697915

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: agm005647124).

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 agm005647124
data_agm005647124
_cell_length_a     5.11954
_cell_length_b     5.11954
_cell_length_c     18.37470
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       417.07412
_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 0.33333 0.66667 0.76207 1.00000
  Sr2 Sr 0.66667 0.33333 0.23793 1.00000
  In1 In 0.33333 0.66667 0.37500 1.00000
  In2 In 0.66667 0.33333 0.62500 1.00000
  In3 In 0.66667 0.33333 0.88017 1.00000
  In4 In 0.33333 0.66667 0.11983 1.00000
  Hg1 Hg 0.00000 0.00000 0.32487 1.00000
  Hg2 Hg 0.00000 0.00000 0.67513 1.00000
  Hg3 Hg 0.00000 0.00000 0.85465 1.00000
  Hg4 Hg 0.00000 0.00000 0.14535 1.00000
  Hg5 Hg 0.33333 0.66667 0.56595 1.00000
  Hg6 Hg 0.66667 0.33333 0.43405 1.00000
  Hg7 Hg 0.66667 0.33333 0.04081 1.00000
  Hg8 Hg 0.33333 0.66667 0.95919 1.00000
  Hg9 Hg 0.00000 0.00000 0.50000 1.00000
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