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Cs3K7Cd4

Alexandria ALEX

Alex-ID: agm005698139 · Space group: C2/m (#12)

Basic Information

Formula
Cs3K7Cd4
Alex-ID
agm005698139
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
816.53
ų
Cell a
5.7661
Å
Cell b
11.9361
Å
Cell c
12.9894
Å
α angle
72.50
°
β angle
77.18
°
γ angle
76.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3K7Cd4
Cs
3.00 · 21.4%
K
7.00 · 50.0%
Cd
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
-0.0026
eV/atom
Corrected total energy
-14.0152
eV
Raw total energy
-14.0152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0566
eV
DOS at Fermi level
7.3378
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_34_spg12

Decomposition

Cs6K7 K2Cd3 CsK2

Computed at

2023-06-29 16:44:11.610522

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: agm005698139).

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 agm005698139
data_agm005698139
_cell_length_a     5.76610
_cell_length_b     11.93612
_cell_length_c     12.98939
_cell_angle_alpha  72.50070
_cell_angle_beta   77.17617
_cell_angle_gamma  76.02256
_cell_volume       816.53347
_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 0.30679 0.17810 0.20832 1.00000
  Cs2 Cs 0.69321 0.82190 0.79168 1.00000
  Cs3 Cs 0.00000 0.50000 0.50000 1.00000
  K1 K 0.31588 0.84822 0.52002 1.00000
  K2 K 0.49029 0.24247 0.77695 1.00000
  K3 K 0.82991 0.41218 0.92800 1.00000
  K4 K 0.68412 0.15178 0.47998 1.00000
  K5 K 0.17009 0.58782 0.07200 1.00000
  K6 K 0.00000 0.00000 0.00000 1.00000
  K7 K 0.50971 0.75753 0.22305 1.00000
  Cd1 Cd 0.66533 0.42645 0.24289 1.00000
  Cd2 Cd 0.33467 0.57355 0.75711 1.00000
  Cd3 Cd 0.88644 0.91241 0.31472 1.00000
  Cd4 Cd 0.11356 0.08759 0.68528 1.00000
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