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Cs2InTe2

Alexandria ALEX

Alex-ID: agm005954580 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Cs2InTe2
Alex-ID
agm005954580
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
975.42
ų
Cell a
9.2453
Å
Cell b
9.7753
Å
Cell c
11.3673
Å
α angle
90.00
°
β angle
108.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2InTe2
Cs
8.00 · 40.0%
In
4.00 · 20.0%
Te
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-0.8249
eV/atom
Corrected total energy
-59.5609
eV
Raw total energy
-59.5609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
0.8533
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1622_spg64

Decomposition

Cs3InTe3 In

Computed at

2023-08-03 22:37:45.241250

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: agm005954580).

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 agm005954580
data_agm005954580
_cell_length_a     9.24534
_cell_length_b     9.77526
_cell_length_c     11.36730
_cell_angle_alpha  90.00000
_cell_angle_beta   108.29102
_cell_angle_gamma  90.00000
_cell_volume       975.42133
_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 0.53014 0.26406 0.06878 1.00000
  Cs2 Cs 0.03014 0.23594 0.06878 1.00000
  Cs3 Cs 0.96986 0.76406 0.93122 1.00000
  Cs4 Cs 0.46986 0.73594 0.93122 1.00000
  Cs5 Cs 0.93120 0.59971 0.32022 1.00000
  Cs6 Cs 0.43120 0.90029 0.32022 1.00000
  Cs7 Cs 0.56880 0.09971 0.67978 1.00000
  Cs8 Cs 0.06880 0.40029 0.67978 1.00000
  In1 In 0.41353 0.42829 0.38676 1.00000
  In2 In 0.58647 0.57171 0.61324 1.00000
  In3 In 0.91353 0.07171 0.38676 1.00000
  In4 In 0.08647 0.92829 0.61324 1.00000
  Te1 Te 0.79080 0.94657 0.15229 1.00000
  Te2 Te 0.29080 0.55343 0.15229 1.00000
  Te3 Te 0.70920 0.44657 0.84771 1.00000
  Te4 Te 0.20920 0.05343 0.84771 1.00000
  Te5 Te 0.71537 0.28302 0.42289 1.00000
  Te6 Te 0.21537 0.21698 0.42289 1.00000
  Te7 Te 0.78463 0.78302 0.57711 1.00000
  Te8 Te 0.28463 0.71698 0.57711 1.00000
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