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Cs(Sr2Te)4

Alexandria ALEX

Alex-ID: agm098147167 · Space group: Cm (#8)

Basic Information

Formula
Cs(Sr2Te)4
Alex-ID
agm098147167
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
624.22
ų
Cell a
4.4977
Å
Cell b
12.4827
Å
Cell c
12.8224
Å
α angle
117.59
°
β angle
79.95
°
γ angle
100.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(Sr2Te)4
Cs
1.00 · 7.7%
Sr
8.00 · 61.5%
Te
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1886
eV/atom
Formation energy
-0.8843
eV/atom
Corrected total energy
-38.4353
eV
Raw total energy
-38.4353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0681
eV
DOS at Fermi level
6.9373
Total magnetisation
0.6552
μB

Additional Information

Prototype ID

AB4C8_776_spg1

Decomposition

Cs SrTe Sr

Computed at

2025-06-22 14:09:56

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: agm098147167).

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 agm098147167
data_agm098147167
_cell_length_a     4.49768
_cell_length_b     12.48274
_cell_length_c     12.82235
_cell_angle_alpha  117.59042
_cell_angle_beta   79.94652
_cell_angle_gamma  100.32542
_cell_volume       624.22237
_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
  Cs1 Cs 0.64822 0.90473 0.99361 1.00000
  Sr1 Sr 0.58591 0.18768 0.39944 1.00000
  Sr2 Sr 0.31203 0.19142 0.95258 1.00000
  Sr3 Sr 0.93607 0.73581 0.24719 1.00000
  Sr4 Sr 0.14798 0.55727 0.64743 1.00000
  Sr5 Sr 0.28206 0.46930 0.29118 1.00000
  Sr6 Sr 0.96186 0.25316 0.71272 1.00000
  Sr7 Sr 0.48839 0.53776 0.94426 1.00000
  Sr8 Sr 0.35035 0.89922 0.58425 1.00000
  Te1 Te 0.17643 0.17241 0.20247 1.00000
  Te2 Te 0.96886 0.01231 0.45869 1.00000
  Te3 Te 0.86663 0.42280 0.07420 1.00000
  Te4 Te 0.77521 0.65613 0.49198 1.00000
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