Navigation

HEAS Data Platform · Materials Science Database

Sr4TlIn2Hg

Alexandria ALEX

Alex-ID: agm044632633 · Space group: R-3m (#166)

Basic Information

Formula
Sr4TlIn2Hg
Alex-ID
agm044632633
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
269.76
ų
Cell a
9.9678
Å
Cell b
9.9678
Å
Cell c
9.9678
Å
α angle
33.57
°
β angle
33.57
°
γ angle
33.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4TlIn2Hg
Sr
4.00 · 50.0%
Tl
1.00 · 12.5%
In
2.00 · 25.0%
Hg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.4408
eV/atom
Corrected total energy
-18.5508
eV
Raw total energy
-18.5508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7219
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_1088_spg5

Decomposition

Sr3In5 Sr4Hg3 SrIn Sr6Tl5In

Computed at

2025-03-09 07:30:07

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: agm044632633).

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 agm044632633
data_agm044632633
_cell_length_a     9.96778
_cell_length_b     9.96778
_cell_length_c     9.96778
_cell_angle_alpha  33.57213
_cell_angle_beta   33.57213
_cell_angle_gamma  33.57213
_cell_volume       269.75991
_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 0.62339 0.62339 0.62339 1.00000
  Sr2 Sr 0.12645 0.12645 0.12645 1.00000
  Sr3 Sr 0.87355 0.87355 0.87355 1.00000
  Sr4 Sr 0.37661 0.37661 0.37661 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  In1 In 0.25155 0.25155 0.25155 1.00000
  In2 In 0.74845 0.74845 0.74845 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
Get direct link