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SrTl2Cl

Alexandria ALEX

Alex-ID: agm002816632 · Space group: I-42d (#122)

Basic Information

Formula
SrTl2Cl
Alex-ID
agm002816632
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
303.65
ų
Cell a
10.3284
Å
Cell b
10.3284
Å
Cell c
7.8384
Å
α angle
48.79
°
β angle
48.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTl2Cl
Sr
2.00 · 25.0%
Tl
4.00 · 50.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4620
eV/atom
Formation energy
-0.7474
eV/atom
Corrected total energy
-21.3310
eV
Raw total energy
-21.3310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_262_spg122

Decomposition

SrTl5 SrTl2 SrCl2

Computed at

2016-12-17 02:16:14

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: agm002816632).

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 agm002816632
data_agm002816632
_cell_length_a     10.32838
_cell_length_b     10.32838
_cell_length_c     7.83837
_cell_angle_alpha  48.78896
_cell_angle_beta   48.78896
_cell_angle_gamma  90.00000
_cell_volume       303.64821
_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
  Sr2 Sr 0.75000 0.25000 0.50000 1.00000
  Tl1 Tl 0.56077 0.12500 0.25000 1.00000
  Tl2 Tl 0.18923 0.62500 0.25000 1.00000
  Tl3 Tl 0.37500 0.43923 0.75000 1.00000
  Tl4 Tl 0.87500 0.81077 0.75000 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.25000 0.75000 0.50000 1.00000
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