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K2SrTe9

Alexandria ALEX

Alex-ID: agm102005706 · Space group: P1 (#1)

Basic Information

Formula
K2SrTe9
Alex-ID
agm102005706
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
468.87
ų
Cell a
4.7906
Å
Cell b
10.1163
Å
Cell c
10.9490
Å
α angle
113.73
°
β angle
76.21
°
γ angle
89.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2SrTe9
K
2.00 · 16.7%
Sr
1.00 · 8.3%
Te
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0639
eV/atom
Formation energy
-0.5363
eV/atom
Corrected total energy
-38.6049
eV
Raw total energy
-38.6049
eV

Electronic Structure

Indirect band gap
0.4608
eV
Direct band gap
0.5419
eV
DOS at Fermi level
-0.0470
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_260_spg12

Decomposition

K2Te5 SrTe Te

Computed at

2025-05-19 20:18:39

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: agm102005706).

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 agm102005706
data_agm102005706
_cell_length_a     4.79059
_cell_length_b     10.11630
_cell_length_c     10.94898
_cell_angle_alpha  113.73364
_cell_angle_beta   76.20911
_cell_angle_gamma  89.88146
_cell_volume       468.86650
_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
  K1 K 0.30382 0.30348 0.70939 1.00000
  K2 K 0.02686 0.61312 0.21978 1.00000
  Sr1 Sr 0.08389 0.02220 0.03547 1.00000
  Te1 Te 0.69132 0.11727 0.85831 1.00000
  Te2 Te 0.67997 0.51651 0.94135 1.00000
  Te3 Te 0.93972 0.57378 0.56364 1.00000
  Te4 Te 0.69309 0.74684 0.85985 1.00000
  Te5 Te 0.50732 0.88489 0.18919 1.00000
  Te6 Te 0.36322 0.76612 0.54040 1.00000
  Te7 Te 0.53928 0.30518 0.17747 1.00000
  Te8 Te 0.93276 0.97464 0.55513 1.00000
  Te9 Te 0.23874 0.17599 0.35001 1.00000
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