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CsCd4In5Te12

Alexandria ALEX

Alex-ID: agm021156366 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CsCd4In5Te12
Alex-ID
agm021156366
Elements
4
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
839.86
ų
Cell a
10.0503
Å
Cell b
10.0632
Å
Cell c
10.0935
Å
α angle
107.50
°
β angle
107.43
°
γ angle
107.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCd4In5Te12
Cs
1.00 · 4.5%
Cd
4.00 · 18.2%
In
5.00 · 22.7%
Te
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4621
eV/atom
Corrected total energy
-66.2649
eV
Raw total energy
-66.2649
eV

Electronic Structure

Indirect band gap
0.9753
eV
Direct band gap
0.9753
eV
DOS at Fermi level
-0.0283
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5D12_8_spg1

Decomposition

CsCd4In5Te12

Computed at

2024-12-16 14:50:26

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: agm021156366).

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 agm021156366
data_agm021156366
_cell_length_a     10.05028
_cell_length_b     10.06317
_cell_length_c     10.09352
_cell_angle_alpha  107.50122
_cell_angle_beta   107.42564
_cell_angle_gamma  107.37925
_cell_volume       839.85988
_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 0.99677 0.99520 0.99955 1.00000
  Cd1 Cd 0.29382 0.36787 0.60141 1.00000
  Cd2 Cd 0.36273 0.59963 0.28548 1.00000
  Cd3 Cd 0.60207 0.28829 0.36552 1.00000
  Cd4 Cd 0.44135 0.81616 0.98265 1.00000
  In1 In 0.65859 0.51390 0.05590 1.00000
  In2 In 0.50895 0.05741 0.65936 1.00000
  In3 In 0.06343 0.66305 0.51630 1.00000
  In4 In 0.81740 0.98452 0.44154 1.00000
  In5 In 0.98416 0.44451 0.82138 1.00000
  Te1 Te 0.08523 0.21675 0.71380 1.00000
  Te2 Te 0.21309 0.71275 0.08484 1.00000
  Te3 Te 0.71437 0.08534 0.21800 1.00000
  Te4 Te 0.29834 0.93516 0.77553 1.00000
  Te5 Te 0.93235 0.77542 0.30013 1.00000
  Te6 Te 0.77458 0.29630 0.93222 1.00000
  Te7 Te 0.56540 0.62760 0.83957 1.00000
  Te8 Te 0.62657 0.83977 0.56183 1.00000
  Te9 Te 0.84134 0.56421 0.62824 1.00000
  Te10 Te 0.35848 0.13033 0.42972 1.00000
  Te11 Te 0.13271 0.43222 0.35998 1.00000
  Te12 Te 0.43362 0.35895 0.13240 1.00000
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