Navigation

HEAS Data Platform · Materials Science Database

Sr5(TlHg)2

Alexandria ALEX

Alex-ID: agm009920643 · Space group: Cmce (#64)

Basic Information

Formula
Sr5(TlHg)2
Alex-ID
agm009920643
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
668.34
ų
Cell a
10.2344
Å
Cell b
10.2344
Å
Cell c
8.5043
Å
α angle
90.00
°
β angle
90.00
°
γ angle
131.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5(TlHg)2
Sr
10.00 · 55.6%
Tl
4.00 · 22.2%
Hg
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0862
eV/atom
Formation energy
-0.3627
eV/atom
Corrected total energy
-34.3316
eV
Raw total energy
-34.3316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
16.2291
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

Sr2Tl Sr4Hg3 SrTl

Computed at

2024-04-06 15:02:27

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: agm009920643).

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 agm009920643
data_agm009920643
_cell_length_a     10.23441
_cell_length_b     10.23441
_cell_length_c     8.50430
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  131.38376
_cell_volume       668.34124
_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 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.00000 0.00000 0.50000 1.00000
  Sr3 Sr 0.32483 0.04479 0.18200 1.00000
  Sr4 Sr 0.95521 0.67517 0.81800 1.00000
  Sr5 Sr 0.45521 0.17517 0.68200 1.00000
  Sr6 Sr 0.82483 0.54479 0.31800 1.00000
  Sr7 Sr 0.67517 0.95521 0.81800 1.00000
  Sr8 Sr 0.04479 0.32483 0.18200 1.00000
  Sr9 Sr 0.54479 0.82483 0.31800 1.00000
  Sr10 Sr 0.17517 0.45521 0.68200 1.00000
  Tl1 Tl 0.71896 0.28104 0.00000 1.00000
  Tl2 Tl 0.21896 0.78104 0.50000 1.00000
  Tl3 Tl 0.28104 0.71896 0.00000 1.00000
  Tl4 Tl 0.78104 0.21896 0.50000 1.00000
  Hg1 Hg 0.37994 0.37994 0.37730 1.00000
  Hg2 Hg 0.62006 0.62006 0.62270 1.00000
  Hg3 Hg 0.12006 0.12006 0.87730 1.00000
  Hg4 Hg 0.87994 0.87994 0.12270 1.00000
Get direct link