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CsK2(ScTe2)3

Alexandria ALEX

Alex-ID: agm034184140 · Space group: C2/m (#12)

Basic Information

Formula
CsK2(ScTe2)3
Alex-ID
agm034184140
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
411.96
ų
Cell a
10.7365
Å
Cell b
10.7365
Å
Cell c
9.8072
Å
α angle
67.62
°
β angle
112.38
°
γ angle
156.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK2(ScTe2)3
Cs
1.00 · 8.3%
K
2.00 · 16.7%
Sc
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-1.2366
eV/atom
Corrected total energy
-55.7444
eV
Raw total energy
-55.7444
eV

Electronic Structure

Indirect band gap
0.8334
eV
Direct band gap
0.9343
eV
DOS at Fermi level
-0.0284
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

KScTe2 CsScTe2

Computed at

2025-02-05 11:09:11

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: agm034184140).

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 agm034184140
data_agm034184140
_cell_length_a     10.73648
_cell_length_b     10.73648
_cell_length_c     9.80720
_cell_angle_alpha  67.61945
_cell_angle_beta   112.38055
_cell_angle_gamma  156.70181
_cell_volume       411.95679
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  K1 K 0.83230 0.16770 0.16604 1.00000
  K2 K 0.16770 0.83230 0.83396 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.83336 0.16664 0.66903 1.00000
  Sc3 Sc 0.16664 0.83336 0.33097 1.00000
  Te1 Te 0.31857 0.68143 0.44778 1.00000
  Te2 Te 0.65462 0.34538 0.11223 1.00000
  Te3 Te 0.68143 0.31857 0.55222 1.00000
  Te4 Te 0.98691 0.01309 0.78760 1.00000
  Te5 Te 0.01309 0.98691 0.21240 1.00000
  Te6 Te 0.34538 0.65462 0.88777 1.00000
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