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Sr2Te

Alexandria ALEX

Alex-ID: agm005463060 · Space group: Cmcm (#63)

Basic Information

Formula
Sr2Te
Alex-ID
agm005463060
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
275.63
ų
Cell a
9.1828
Å
Cell b
9.1828
Å
Cell c
6.7725
Å
α angle
90.00
°
β angle
90.00
°
γ angle
151.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Te
Sr
4.00 · 66.7%
Te
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1418
eV/atom
Formation energy
-1.0205
eV/atom
Corrected total energy
-19.1647
eV
Raw total energy
-19.1647
eV

Electronic Structure

Indirect band gap
0.0803
eV
Direct band gap
0.0808
eV
DOS at Fermi level
3.4033
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

AB2_22_spg12

Decomposition

SrTe Sr

Computed at

2023-03-21 23:36:44.031103

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: agm005463060).

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 agm005463060
data_agm005463060
_cell_length_a     9.18280
_cell_length_b     9.18280
_cell_length_c     6.77248
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  151.14147
_cell_volume       275.63144
_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 0.66896 0.33104 0.75000 1.00000
  Sr2 Sr 0.93751 0.06249 0.75000 1.00000
  Sr3 Sr 0.06249 0.93751 0.25000 1.00000
  Sr4 Sr 0.33104 0.66896 0.25000 1.00000
  Te1 Te 0.30522 0.69478 0.75000 1.00000
  Te2 Te 0.69478 0.30522 0.25000 1.00000
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