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CsCdInTe3

Alexandria ALEX

Alex-ID: agm005032902 · Space group: P2_1/m (#11)

Basic Information

Formula
CsCdInTe3
Alex-ID
agm005032902
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
494.80
ų
Cell a
4.4643
Å
Cell b
10.0412
Å
Cell c
11.7653
Å
α angle
110.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCdInTe3
Cs
2.00 · 16.7%
Cd
2.00 · 16.7%
In
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1239
eV/atom
Formation energy
-0.5265
eV/atom
Corrected total energy
-34.2674
eV
Raw total energy
-34.2674
eV

Electronic Structure

Indirect band gap
0.1573
eV
Direct band gap
0.1934
eV
DOS at Fermi level
1.1374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_429_spg11

Decomposition

CsCdInTe3

Computed at

2022-07-05 14:13:41.382709

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: agm005032902).

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 agm005032902
data_agm005032902
_cell_length_a     4.46427
_cell_length_b     10.04124
_cell_length_c     11.76535
_cell_angle_alpha  110.25283
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       494.79522
_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 0.23111 0.23088 1.00000
  Cs2 Cs 0.75000 0.76889 0.76912 1.00000
  Cd1 Cd 0.25000 0.64314 0.08453 1.00000
  Cd2 Cd 0.75000 0.35686 0.91547 1.00000
  In1 In 0.25000 0.10897 0.63889 1.00000
  In2 In 0.75000 0.89103 0.36111 1.00000
  Te1 Te 0.75000 0.88464 0.12666 1.00000
  Te2 Te 0.25000 0.11536 0.87334 1.00000
  Te3 Te 0.25000 0.80513 0.47499 1.00000
  Te4 Te 0.75000 0.19487 0.52501 1.00000
  Te5 Te 0.75000 0.50697 0.17489 1.00000
  Te6 Te 0.25000 0.49303 0.82511 1.00000
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