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Cs2SrTe

Alexandria ALEX

Alex-ID: agm005488595 · Space group: I-42d (#122)

Basic Information

Formula
Cs2SrTe
Alex-ID
agm005488595
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
618.88
ų
Cell a
10.3219
Å
Cell b
10.3219
Å
Cell c
10.3219
Å
α angle
95.57
°
β angle
95.57
°
γ angle
143.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2SrTe
Cs
4.00 · 50.0%
Sr
2.00 · 25.0%
Te
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2979
eV/atom
Formation energy
-0.5739
eV/atom
Corrected total energy
-17.6794
eV
Raw total energy
-17.6794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0988
eV
DOS at Fermi level
5.1791
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

Cs SrTe

Computed at

2023-03-19 04:32:07.116416

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: agm005488595).

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 agm005488595
data_agm005488595
_cell_length_a     10.32193
_cell_length_b     10.32193
_cell_length_c     10.32193
_cell_angle_alpha  95.57375
_cell_angle_beta   95.57375
_cell_angle_gamma  143.68237
_cell_volume       618.88370
_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 0.62500 0.98213 0.85713 1.00000
  Cs2 Cs 0.12500 0.76787 0.14287 1.00000
  Cs3 Cs 0.01787 0.87500 0.64287 1.00000
  Cs4 Cs 0.23213 0.37500 0.35713 1.00000
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.75000 0.25000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.25000 0.75000 0.50000 1.00000
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