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Sr4TeCl8

Alexandria ALEX

Alex-ID: agm097801129 · Space group: Pm (#6)

Basic Information

Formula
Sr4TeCl8
Alex-ID
agm097801129
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
404.71
ų
Cell a
4.5198
Å
Cell b
9.0739
Å
Cell c
11.1517
Å
α angle
117.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4TeCl8
Sr
4.00 · 30.8%
Te
1.00 · 7.7%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1654
eV/atom
Formation energy
-2.4947
eV/atom
Corrected total energy
-52.3615
eV
Raw total energy
-52.3615
eV

Electronic Structure

Indirect band gap
1.7981
eV
Direct band gap
1.8013
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1156_spg38

Decomposition

Te SrCl2

Computed at

2025-06-12 22:39:28

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: agm097801129).

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 agm097801129
data_agm097801129
_cell_length_a     4.51975
_cell_length_b     9.07386
_cell_length_c     11.15169
_cell_angle_alpha  117.76116
_cell_angle_beta   90.00227
_cell_angle_gamma  89.99780
_cell_volume       404.70646
_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 0.76929 0.12296 0.02709 1.00000
  Sr2 Sr 0.76916 0.00918 0.43499 1.00000
  Sr3 Sr 0.26926 0.43053 0.85546 1.00000
  Sr4 Sr 0.26942 0.52554 0.51523 1.00000
  Te1 Te 0.26929 0.85337 0.04828 1.00000
  Cl1 Cl 0.76918 0.27861 0.33777 1.00000
  Cl2 Cl 0.76923 0.20407 0.79884 1.00000
  Cl3 Cl 0.76935 0.73091 0.49921 1.00000
  Cl4 Cl 0.76912 0.54664 0.72436 1.00000
  Cl5 Cl 0.26921 0.35941 0.09036 1.00000
  Cl6 Cl 0.26912 0.22114 0.55936 1.00000
  Cl7 Cl 0.26913 0.81337 0.27301 1.00000
  Cl8 Cl 0.26923 0.90426 0.83605 1.00000
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