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K2Cd(AuSe)4

Alexandria ALEX

Alex-ID: agm020076954 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
K2Cd(AuSe)4
Alex-ID
agm020076954
Elements
4
Sites
22
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
638.07
ų
Cell a
7.2083
Å
Cell b
10.2322
Å
Cell c
10.2445
Å
α angle
68.88
°
β angle
69.51
°
γ angle
69.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Cd(AuSe)4
K
4.00 · 18.2%
Cd
2.00 · 9.1%
Au
8.00 · 36.4%
Se
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-0.5472
eV/atom
Corrected total energy
-72.4370
eV
Raw total energy
-72.4370
eV

Electronic Structure

Indirect band gap
1.6781
eV
Direct band gap
1.7287
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4_19_spg72

Decomposition

K4Au6Se5 KAu3Se2 CdSe

Computed at

2025-01-02 15:01:42

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: agm020076954).

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 agm020076954
data_agm020076954
_cell_length_a     7.20825
_cell_length_b     10.23222
_cell_length_c     10.24453
_cell_angle_alpha  68.87734
_cell_angle_beta   69.51410
_cell_angle_gamma  69.46776
_cell_volume       638.07154
_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
  K1 K 0.80875 0.14692 0.85340 1.00000
  K2 K 0.30886 0.35328 0.64681 1.00000
  K3 K 0.69114 0.64672 0.35319 1.00000
  K4 K 0.19125 0.85308 0.14660 1.00000
  Cd1 Cd 0.75100 0.24975 0.25024 1.00000
  Cd2 Cd 0.24900 0.75025 0.74976 1.00000
  Au1 Au 0.63857 0.86123 0.86114 1.00000
  Au2 Au 0.36143 0.13877 0.13886 1.00000
  Au3 Au 0.50000 0.00000 0.50000 1.00000
  Au4 Au 0.13984 0.36112 0.36114 1.00000
  Au5 Au 0.86016 0.63888 0.63886 1.00000
  Au6 Au 0.00000 0.50000 0.00000 1.00000
  Au7 Au 0.50000 0.50000 0.00000 1.00000
  Au8 Au 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.91489 0.75767 0.98564 1.00000
  Se2 Se 0.41605 0.48564 0.25722 1.00000
  Se3 Se 0.65815 0.01396 0.24286 1.00000
  Se4 Se 0.08511 0.24233 0.01436 1.00000
  Se5 Se 0.58395 0.51436 0.74278 1.00000
  Se6 Se 0.84277 0.25765 0.48601 1.00000
  Se7 Se 0.15723 0.74235 0.51399 1.00000
  Se8 Se 0.34185 0.98604 0.75714 1.00000
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