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SrTe

Alexandria ALEX

Alex-ID: agm005462476 · Space group: Cm (#8)

Basic Information

Formula
SrTe
Alex-ID
agm005462476
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
221.75
ų
Cell a
6.5895
Å
Cell b
6.5895
Å
Cell c
8.7300
Å
α angle
70.22
°
β angle
70.22
°
γ angle
38.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTe
Sr
3.00 · 50.0%
Te
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1800
eV/atom
Formation energy
-1.5635
eV/atom
Corrected total energy
-23.8746
eV
Raw total energy
-23.8746
eV

Electronic Structure

Indirect band gap
1.5397
eV
Direct band gap
1.8338
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_30_spg8

Decomposition

SrTe

Computed at

2023-03-22 00:04:12.551105

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: agm005462476).

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 agm005462476
data_agm005462476
_cell_length_a     6.58952
_cell_length_b     6.58952
_cell_length_c     8.72997
_cell_angle_alpha  70.22023
_cell_angle_beta   70.22023
_cell_angle_gamma  38.80693
_cell_volume       221.74635
_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 0.08336 0.08336 0.99780 1.00000
  Sr2 Sr 0.25369 0.25369 0.35679 1.00000
  Sr3 Sr 0.39608 0.39608 0.69770 1.00000
  Te1 Te 0.65805 0.65805 0.69077 1.00000
  Te2 Te 0.97374 0.97374 0.38995 1.00000
  Te3 Te 0.80174 0.80174 0.03365 1.00000
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