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Sr8Tl4I

Alexandria ALEX

Alex-ID: agm097970091 · Space group: Cm (#8)

Basic Information

Formula
Sr8Tl4I
Alex-ID
agm097970091
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
542.14
ų
Cell a
5.2655
Å
Cell b
12.4741
Å
Cell c
9.3186
Å
α angle
65.57
°
β angle
89.99
°
γ angle
102.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8Tl4I
Sr
8.00 · 61.5%
Tl
4.00 · 30.8%
I
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1115
eV/atom
Formation energy
-0.3723
eV/atom
Corrected total energy
-29.3712
eV
Raw total energy
-29.3712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
10.0385
Total magnetisation
0.5397
μB

Additional Information

Prototype ID

AB4C8_787_spg8

Decomposition

Sr2Tl SrTl SrI2

Computed at

2025-06-19 05:20:04

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: agm097970091).

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 agm097970091
data_agm097970091
_cell_length_a     5.26551
_cell_length_b     12.47414
_cell_length_c     9.31864
_cell_angle_alpha  65.57028
_cell_angle_beta   89.98940
_cell_angle_gamma  102.16001
_cell_volume       542.14342
_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 0.65624 0.46591 0.90349 1.00000
  Sr2 Sr 0.65567 0.46489 0.32469 1.00000
  Sr3 Sr 0.28755 0.72856 0.66671 1.00000
  Sr4 Sr 0.45839 0.07174 0.64309 1.00000
  Sr5 Sr 0.41105 0.97588 0.24151 1.00000
  Sr6 Sr 0.03910 0.23222 0.25887 1.00000
  Sr7 Sr 0.10514 0.36397 0.65620 1.00000
  Sr8 Sr 0.81399 0.78230 0.98742 1.00000
  Tl1 Tl 0.26813 0.68967 0.27614 1.00000
  Tl2 Tl 0.19867 0.55103 0.06078 1.00000
  Tl3 Tl 0.75752 0.66802 0.48377 1.00000
  Tl4 Tl 0.88839 0.93134 0.53362 1.00000
  I1 I 0.96018 0.07446 0.96373 1.00000
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