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SrTe8

Alexandria ALEX

Alex-ID: agm005504332 · Space group: I4/mmm (#139)

Basic Information

Formula
SrTe8
Alex-ID
agm005504332
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
282.38
ų
Cell a
7.6962
Å
Cell b
7.6962
Å
Cell c
7.6962
Å
α angle
97.20
°
β angle
97.20
°
γ angle
138.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTe8
Sr
1.00 · 11.1%
Te
8.00 · 88.9%

Energy & Stability

Energy above hull
0.3396
eV/atom
Formation energy
-0.0478
eV/atom
Corrected total energy
-27.2533
eV
Raw total energy
-27.2533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
8.3921
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB8_5_spg139

Decomposition

SrTe Te

Computed at

2023-03-20 08:58:25.601298

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: agm005504332).

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 agm005504332
data_agm005504332
_cell_length_a     7.69620
_cell_length_b     7.69620
_cell_length_c     7.69620
_cell_angle_alpha  97.20468
_cell_angle_beta   97.20468
_cell_angle_gamma  138.51865
_cell_volume       282.38036
_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
  Te1 Te 0.35058 0.64942 0.00000 1.00000
  Te2 Te 0.64942 0.35058 0.00000 1.00000
  Te3 Te 0.00000 0.35590 0.35590 1.00000
  Te4 Te 0.64942 0.64942 0.29884 1.00000
  Te5 Te 0.35590 0.00000 0.35590 1.00000
  Te6 Te 0.35058 0.35058 0.70116 1.00000
  Te7 Te 0.00000 0.64410 0.64410 1.00000
  Te8 Te 0.64410 0.00000 0.64410 1.00000
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