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Sr2Te3

Alexandria ALEX

Alex-ID: agm005506859 · Space group: Fdd2 (#43)

Basic Information

Formula
Sr2Te3
Alex-ID
agm005506859
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
345.99
ų
Cell a
9.9139
Å
Cell b
9.8709
Å
Cell c
6.2537
Å
α angle
71.95
°
β angle
71.20
°
γ angle
36.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Te3
Sr
4.00 · 40.0%
Te
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1343
eV/atom
Formation energy
-1.2605
eV/atom
Corrected total energy
-38.2135
eV
Raw total energy
-38.2135
eV

Electronic Structure

Indirect band gap
0.0773
eV
Direct band gap
0.3230
eV
DOS at Fermi level
2.9844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_532_spg43

Decomposition

SrTe Te

Computed at

2023-03-20 13:18:27.104591

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: agm005506859).

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 agm005506859
data_agm005506859
_cell_length_a     9.91389
_cell_length_b     9.87086
_cell_length_c     6.25368
_cell_angle_alpha  71.94809
_cell_angle_beta   71.20000
_cell_angle_gamma  36.85192
_cell_volume       345.99005
_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 0.31231 0.58177 0.20200 1.00000
  Sr2 Sr 0.90392 0.20200 0.58177 1.00000
  Sr3 Sr 0.66823 0.93769 0.34608 1.00000
  Sr4 Sr 0.04800 0.34608 0.93769 1.00000
  Te1 Te 0.44572 0.32905 0.75273 1.00000
  Te2 Te 0.47250 0.75273 0.32905 1.00000
  Te3 Te 0.92095 0.80428 0.77750 1.00000
  Te4 Te 0.49727 0.77750 0.80428 1.00000
  Te5 Te 0.86555 0.13445 0.13445 1.00000
  Te6 Te 0.11555 0.38445 0.38445 1.00000
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