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Sr(Te4I3)2

Alexandria ALEX

Alex-ID: agm072116368 · Space group: P-1 (#2)

Basic Information

Formula
Sr(Te4I3)2
Alex-ID
agm072116368
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
791.38
ų
Cell a
11.5672
Å
Cell b
9.7369
Å
Cell c
9.7947
Å
α angle
106.46
°
β angle
99.48
°
γ angle
124.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Te4I3)2
Sr
1.00 · 6.7%
Te
8.00 · 53.3%
I
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0970
eV/atom
Formation energy
-0.2847
eV/atom
Corrected total energy
-40.3947
eV
Raw total energy
-40.3947
eV

Electronic Structure

Indirect band gap
0.6705
eV
Direct band gap
0.7503
eV
DOS at Fermi level
-0.4084
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_1169_spg2

Decomposition

Te2I SrI2

Computed at

2024-10-11 20:17:40.702638

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: agm072116368).

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 agm072116368
data_agm072116368
_cell_length_a     11.56724
_cell_length_b     9.73694
_cell_length_c     9.79469
_cell_angle_alpha  106.45739
_cell_angle_beta   99.47704
_cell_angle_gamma  124.74680
_cell_volume       791.37730
_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 0.99998 0.99999 0.99998 1.00000
  Te1 Te 0.77747 0.49887 0.46312 1.00000
  Te2 Te 0.22250 0.50136 0.53692 1.00000
  Te3 Te 0.14880 0.67757 0.74528 1.00000
  Te4 Te 0.47899 0.65007 0.80229 1.00000
  Te5 Te 0.15697 0.40336 0.78938 1.00000
  Te6 Te 0.85133 0.32270 0.25497 1.00000
  Te7 Te 0.52091 0.34976 0.19762 1.00000
  Te8 Te 0.84297 0.59667 0.21056 1.00000
  I1 I 0.87159 0.56564 0.90381 1.00000
  I2 I 0.71895 0.83102 0.67777 1.00000
  I3 I 0.22591 0.10600 0.81838 1.00000
  I4 I 0.12853 0.43438 0.09619 1.00000
  I5 I 0.28101 0.16883 0.32214 1.00000
  I6 I 0.77408 0.89378 0.18159 1.00000
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