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SrTe5

Alexandria ALEX

Alex-ID: agm005454759 · Space group: Amm2 (#38)

Basic Information

Formula
SrTe5
Alex-ID
agm005454759
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
214.58
ų
Cell a
11.9328
Å
Cell b
11.9328
Å
Cell c
4.2338
Å
α angle
90.00
°
β angle
90.00
°
γ angle
159.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTe5
Sr
1.00 · 16.7%
Te
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1906
eV/atom
Formation energy
-0.3906
eV/atom
Corrected total energy
-19.7412
eV
Raw total energy
-19.7412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0526
eV
DOS at Fermi level
4.2297
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_54_spg38

Decomposition

SrTe Te

Computed at

2023-03-22 00:14:02.365369

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: agm005454759).

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 agm005454759
data_agm005454759
_cell_length_a     11.93280
_cell_length_b     11.93280
_cell_length_c     4.23377
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.14859
_cell_volume       214.58357
_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 0.00223 0.99777 0.00000 1.00000
  Te1 Te 0.32695 0.67305 0.00000 1.00000
  Te2 Te 0.61903 0.38097 0.00000 1.00000
  Te3 Te 0.45232 0.54768 0.50000 1.00000
  Te4 Te 0.79164 0.20836 0.50000 1.00000
  Te5 Te 0.14116 0.85884 0.50000 1.00000
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