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Cs2(ScTe2)3

Alexandria ALEX

Alex-ID: agm005603952 · Space group: C2/m (#12)

Basic Information

Formula
Cs2(ScTe2)3
Alex-ID
agm005603952
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
418.23
ų
Cell a
7.2031
Å
Cell b
7.2037
Å
Cell c
9.6134
Å
α angle
82.80
°
β angle
75.49
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2(ScTe2)3
Cs
2.00 · 18.2%
Sc
3.00 · 27.3%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-1.1840
eV/atom
Corrected total energy
-52.5817
eV
Raw total energy
-52.5817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5772
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

CsScTe2 Cs2Te3 Cs3Sc11Te18

Computed at

2023-06-12 21:52:44.099974

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: agm005603952).

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 agm005603952
data_agm005603952
_cell_length_a     7.20309
_cell_length_b     7.20373
_cell_length_c     9.61341
_cell_angle_alpha  82.80414
_cell_angle_beta   75.49021
_cell_angle_gamma  60.00294
_cell_volume       418.23476
_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 0.16643 0.66714 0.50000 1.00000
  Cs2 Cs 0.83357 0.33286 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.33197 0.33605 0.00000 1.00000
  Sc3 Sc 0.66803 0.66395 0.00000 1.00000
  Te1 Te 0.39460 0.67030 0.81672 1.00000
  Te2 Te 0.72409 0.00000 0.81743 1.00000
  Te3 Te 0.06491 0.32970 0.81672 1.00000
  Te4 Te 0.27591 0.00000 0.18257 1.00000
  Te5 Te 0.60540 0.32970 0.18328 1.00000
  Te6 Te 0.93509 0.67030 0.18328 1.00000
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