Navigation

HEAS Data Platform · Materials Science Database

Sr(TlCl2)2

Alexandria ALEX

Alex-ID: agm014366193 · Space group: C2/m (#12)

Basic Information

Formula
Sr(TlCl2)2
Alex-ID
agm014366193
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.76
ų
Cell a
7.5651
Å
Cell b
7.5651
Å
Cell c
9.0548
Å
α angle
60.78
°
β angle
119.22
°
γ angle
147.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(TlCl2)2
Sr
1.00 · 14.3%
Tl
2.00 · 28.6%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-1.9595
eV/atom
Corrected total energy
-25.1540
eV
Raw total energy
-25.1540
eV

Electronic Structure

Indirect band gap
3.7444
eV
Direct band gap
3.8504
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_446_spg2

Decomposition

Sr(Tl3Cl4)2 SrCl2

Computed at

2025-05-01 17:35:42

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: agm014366193).

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 agm014366193
data_agm014366193
_cell_length_a     7.56508
_cell_length_b     7.56508
_cell_length_c     9.05481
_cell_angle_alpha  60.78136
_cell_angle_beta   119.21864
_cell_angle_gamma  147.18461
_cell_volume       241.75650
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.36378 0.63622 0.30669 1.00000
  Tl2 Tl 0.63622 0.36378 0.69331 1.00000
  Cl1 Cl 0.03752 0.96248 0.34328 1.00000
  Cl2 Cl 0.96248 0.03752 0.65672 1.00000
  Cl3 Cl 0.34472 0.65528 0.92737 1.00000
  Cl4 Cl 0.65528 0.34472 0.07263 1.00000
Get direct link