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Cs3K3Cd4

Alexandria ALEX

Alex-ID: agm005686375 · Space group: Amm2 (#38)

Basic Information

Formula
Cs3K3Cd4
Alex-ID
agm005686375
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
531.18
ų
Cell a
5.3820
Å
Cell b
9.9348
Å
Cell c
9.9348
Å
α angle
90.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3K3Cd4
Cs
3.00 · 30.0%
K
3.00 · 30.0%
Cd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0491
eV/atom
Formation energy
-0.0117
eV/atom
Corrected total energy
-9.6873
eV
Raw total energy
-9.6873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
7.6698
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

Cs6K7 K2Cd3 Cs

Computed at

2023-06-29 08:34:48.699890

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: agm005686375).

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 agm005686375
data_agm005686375
_cell_length_a     5.38196
_cell_length_b     9.93484
_cell_length_c     9.93484
_cell_angle_alpha  90.60790
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       531.17550
_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 0.00000 0.50133 0.00137 1.00000
  Cs2 Cs 0.00000 0.99863 0.49867 1.00000
  Cs3 Cs 0.50000 0.17024 0.82976 1.00000
  K1 K 0.50000 0.82976 0.17024 1.00000
  K2 K 0.50000 0.33578 0.33263 1.00000
  K3 K 0.50000 0.66737 0.66422 1.00000
  Cd1 Cd 0.00000 0.61007 0.38993 1.00000
  Cd2 Cd 0.00000 0.40046 0.59954 1.00000
  Cd3 Cd 0.00000 0.88459 0.89823 1.00000
  Cd4 Cd 0.00000 0.10177 0.11541 1.00000
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