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Sr7TeI12

Alexandria ALEX

Alex-ID: agm005806884 · Space group: R-3 (#148)

Basic Information

Formula
Sr7TeI12
Alex-ID
agm005806884
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
995.05
ų
Cell a
10.6376
Å
Cell b
10.6376
Å
Cell c
10.6376
Å
α angle
107.27
°
β angle
107.27
°
γ angle
107.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr7TeI12
Sr
7.00 · 35.0%
Te
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-1.6891
eV/atom
Corrected total energy
-67.3520
eV
Raw total energy
-67.3520
eV

Electronic Structure

Indirect band gap
3.6318
eV
Direct band gap
3.6938
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

SrTe SrI2

Computed at

2023-07-16 09:35:34.865720

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: agm005806884).

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 agm005806884
data_agm005806884
_cell_length_a     10.63756
_cell_length_b     10.63756
_cell_length_c     10.63756
_cell_angle_alpha  107.26789
_cell_angle_beta   107.26790
_cell_angle_gamma  107.26790
_cell_volume       995.05476
_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 0.96896 0.65199 0.87719 1.00000
  Sr2 Sr 0.34801 0.12281 0.03104 1.00000
  Sr3 Sr 0.12281 0.03104 0.34801 1.00000
  Sr4 Sr 0.50000 0.50000 0.50000 1.00000
  Sr5 Sr 0.87719 0.96896 0.65199 1.00000
  Sr6 Sr 0.65199 0.87719 0.96896 1.00000
  Sr7 Sr 0.03104 0.34801 0.12281 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92741 0.31226 0.78574 1.00000
  I2 I 0.68774 0.21426 0.07259 1.00000
  I3 I 0.45513 0.15843 0.37184 1.00000
  I4 I 0.84157 0.62816 0.54487 1.00000
  I5 I 0.21426 0.07259 0.68774 1.00000
  I6 I 0.62816 0.54487 0.84157 1.00000
  I7 I 0.37184 0.45513 0.15843 1.00000
  I8 I 0.78574 0.92741 0.31226 1.00000
  I9 I 0.15843 0.37184 0.45513 1.00000
  I10 I 0.54487 0.84157 0.62816 1.00000
  I11 I 0.31226 0.78574 0.92741 1.00000
  I12 I 0.07259 0.68774 0.21426 1.00000
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