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CsScSbTe2

Alexandria ALEX

Alex-ID: agm001808309 · Space group: P4/mmm (#123)

Basic Information

Formula
CsScSbTe2
Alex-ID
agm001808309
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
185.64
ų
Cell a
5.7466
Å
Cell b
5.7466
Å
Cell c
5.6213
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsScSbTe2
Cs
1.00 · 20.0%
Sb
1.00 · 20.0%
Te
2.00 · 40.0%
Sc
1.00 · 20.0%

Energy & Stability

Energy above hull
0.3873
eV/atom
Formation energy
-0.5998
eV/atom
Corrected total energy
-20.5926
eV
Raw total energy
-20.5926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3922
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

CsScTe2 Sb

Computed at

2020-02-17 22:58:20

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: agm001808309).

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 agm001808309
data_agm001808309
_cell_length_a     5.74663
_cell_length_b     5.74663
_cell_length_c     5.62133
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.63721
_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
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.00000 0.50000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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