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SrTe5

Alexandria ALEX

Alex-ID: agm005463059 · Space group: Cm (#8)

Basic Information

Formula
SrTe5
Alex-ID
agm005463059
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
239.52
ų
Cell a
6.3300
Å
Cell b
6.3300
Å
Cell c
9.4785
Å
α angle
73.03
°
β angle
73.03
°
γ angle
41.59
°

Composition

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

Energy & Stability

Energy above hull
0.1394
eV/atom
Formation energy
-0.4418
eV/atom
Corrected total energy
-20.0486
eV
Raw total energy
-20.0486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0647
eV
DOS at Fermi level
1.6980
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_534_spg8

Decomposition

SrTe Te

Computed at

2023-03-22 00:09:00.144621

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: agm005463059).

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 agm005463059
data_agm005463059
_cell_length_a     6.32995
_cell_length_b     6.32995
_cell_length_c     9.47850
_cell_angle_alpha  73.02867
_cell_angle_beta   73.02867
_cell_angle_gamma  41.59431
_cell_volume       239.51756
_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 0.00855 0.00855 0.99826 1.00000
  Te1 Te 0.39175 0.39175 0.75089 1.00000
  Te2 Te 0.58816 0.58816 0.24612 1.00000
  Te3 Te 0.63138 0.63138 0.73341 1.00000
  Te4 Te 0.93122 0.93122 0.37483 1.00000
  Te5 Te 0.28227 0.28227 0.06315 1.00000
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