Navigation

HEAS Data Platform · Materials Science Database

Cs2Sr(TlHg)2

Alexandria ALEX

Alex-ID: agm024502940 · Space group: R-3m (#166)

Basic Information

Formula
Cs2Sr(TlHg)2
Alex-ID
agm024502940
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
331.79
ų
Cell a
5.3278
Å
Cell b
5.3267
Å
Cell c
13.8447
Å
α angle
78.86
°
β angle
78.96
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Sr(TlHg)2
Cs
2.00 · 28.6%
Sr
1.00 · 14.3%
Tl
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-0.2592
eV/atom
Corrected total energy
-10.6712
eV
Raw total energy
-10.6712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
4.4703
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

SrTl2 CsHg

Computed at

2025-04-19 07:58:42

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: agm024502940).

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 agm024502940
data_agm024502940
_cell_length_a     5.32778
_cell_length_b     5.32666
_cell_length_c     13.84468
_cell_angle_alpha  78.86362
_cell_angle_beta   78.95926
_cell_angle_gamma  60.00781
_cell_volume       331.79131
_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
  Cs1 Cs 0.89451 0.88963 0.32620 1.00000
  Cs2 Cs 0.10549 0.11037 0.67380 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.29164 0.28943 0.12924 1.00000
  Tl2 Tl 0.70836 0.71057 0.87076 1.00000
  Hg1 Hg 0.37339 0.37576 0.87497 1.00000
  Hg2 Hg 0.62661 0.62424 0.12503 1.00000
Get direct link