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KSrTlSe3

Alexandria ALEX

Alex-ID: agm005030232 · Space group: C2/m (#12)

Basic Information

Formula
KSrTlSe3
Alex-ID
agm005030232
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
391.72
ų
Cell a
6.2729
Å
Cell b
7.5416
Å
Cell c
9.3614
Å
α angle
102.20
°
β angle
90.00
°
γ angle
114.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSrTlSe3
K
2.00 · 16.7%
Sr
2.00 · 16.7%
Tl
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1333
eV/atom
Formation energy
-0.9894
eV/atom
Corrected total energy
-43.1322
eV
Raw total energy
-43.1322
eV

Electronic Structure

Indirect band gap
0.5129
eV
Direct band gap
0.5129
eV
DOS at Fermi level
-0.6258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_389_spg12

Decomposition

KTlSe2 SrSe

Computed at

2022-07-05 22:26:22.477507

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: agm005030232).

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 agm005030232
data_agm005030232
_cell_length_a     6.27287
_cell_length_b     7.54165
_cell_length_c     9.36141
_cell_angle_alpha  102.20229
_cell_angle_beta   90.00000
_cell_angle_gamma  114.57484
_cell_volume       391.72274
_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 0.34454 0.68909 0.94849 1.00000
  K2 K 0.65546 0.31091 0.05151 1.00000
  Sr1 Sr 0.66157 0.32313 0.57724 1.00000
  Sr2 Sr 0.33843 0.67687 0.42276 1.00000
  Tl1 Tl 0.02656 0.05312 0.30229 1.00000
  Tl2 Tl 0.97344 0.94688 0.69771 1.00000
  Se1 Se 0.84917 0.69834 0.40221 1.00000
  Se2 Se 0.83950 0.67900 0.85780 1.00000
  Se3 Se 0.51006 0.02012 0.27654 1.00000
  Se4 Se 0.16050 0.32100 0.14220 1.00000
  Se5 Se 0.48994 0.97988 0.72346 1.00000
  Se6 Se 0.15083 0.30166 0.59779 1.00000
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