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CsInSbTe3

Alexandria ALEX

Alex-ID: agm005036619 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CsInSbTe3
Alex-ID
agm005036619
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
522.36
ų
Cell a
5.0820
Å
Cell b
9.6973
Å
Cell c
11.1625
Å
α angle
108.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsInSbTe3
Cs
2.00 · 16.7%
In
2.00 · 16.7%
Sb
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1182
eV/atom
Formation energy
-0.4124
eV/atom
Corrected total energy
-39.2953
eV
Raw total energy
-39.2953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0438
eV
DOS at Fermi level
3.9028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_529_spg11

Decomposition

Sb16Te3 CsInTe2 Sb2Te3

Computed at

2022-07-05 20:29:40.385521

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: agm005036619).

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 agm005036619
data_agm005036619
_cell_length_a     5.08200
_cell_length_b     9.69735
_cell_length_c     11.16253
_cell_angle_alpha  108.27805
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       522.35523
_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 0.25000 0.21255 0.24227 1.00000
  Cs2 Cs 0.75000 0.78745 0.75773 1.00000
  In1 In 0.25000 0.10679 0.61065 1.00000
  In2 In 0.75000 0.89321 0.38935 1.00000
  Sb1 Sb 0.25000 0.66818 0.11954 1.00000
  Sb2 Sb 0.75000 0.33182 0.88046 1.00000
  Te1 Te 0.75000 0.87583 0.12827 1.00000
  Te2 Te 0.25000 0.12417 0.87173 1.00000
  Te3 Te 0.25000 0.78932 0.45710 1.00000
  Te4 Te 0.75000 0.21068 0.54290 1.00000
  Te5 Te 0.75000 0.46983 0.14599 1.00000
  Te6 Te 0.25000 0.53017 0.85401 1.00000
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