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Sr6TeSe5

Alexandria ALEX

Alex-ID: agm006137152 · Space group: C2/m (#12)

Basic Information

Formula
Sr6TeSe5
Alex-ID
agm006137152
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
387.93
ų
Cell a
7.8005
Å
Cell b
7.8063
Å
Cell c
7.8047
Å
α angle
59.99
°
β angle
80.39
°
γ angle
70.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6TeSe5
Sr
6.00 · 50.0%
Te
1.00 · 8.3%
Se
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-1.9998
eV/atom
Corrected total energy
-54.7298
eV
Raw total energy
-54.7298
eV

Electronic Structure

Indirect band gap
2.0903
eV
Direct band gap
2.5444
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

SrTe SrSe

Computed at

2023-09-07 04:54:00.818586

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: agm006137152).

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 agm006137152
data_agm006137152
_cell_length_a     7.80050
_cell_length_b     7.80629
_cell_length_c     7.80466
_cell_angle_alpha  59.99310
_cell_angle_beta   80.38819
_cell_angle_gamma  70.49590
_cell_volume       387.93341
_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 0.74577 0.08478 0.34368 1.00000
  Sr2 Sr 0.25423 0.57154 0.34368 1.00000
  Sr3 Sr 0.25569 0.25819 0.00000 1.00000
  Sr4 Sr 0.74431 0.74181 1.00000 1.00000
  Sr5 Sr 0.74577 0.42846 0.65632 1.00000
  Sr6 Sr 0.25423 0.91522 0.65632 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.16516 0.66968 1.00000
  Se2 Se 0.00000 0.33333 0.33334 1.00000
  Se3 Se 0.50000 0.50000 0.00000 1.00000
  Se4 Se 1.00000 0.66667 0.66666 1.00000
  Se5 Se 0.50000 0.83484 0.33032 1.00000
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