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K2Cd

Alexandria ALEX

Alex-ID: agm003209482 · Space group: Pnma (#62)

Basic Information

Formula
K2Cd
Alex-ID
agm003209482
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
585.03
ų
Cell a
5.6180
Å
Cell b
9.0815
Å
Cell c
11.4668
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Cd
Cd
4.00 · 33.3%
K
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0449
eV/atom
Formation energy
-0.0056
eV/atom
Corrected total energy
-12.5792
eV
Raw total energy
-12.5792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
5.5225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_50_spg62

Decomposition

K2Cd3 K

Computed at

2021-12-04 06:23:07.343858

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: agm003209482).

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 agm003209482
data_agm003209482
_cell_length_a     5.61801
_cell_length_b     9.08148
_cell_length_c     11.46681
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       585.03477
_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
  Cd1 Cd 0.25000 0.74662 0.37322 1.00000
  Cd2 Cd 0.75000 0.75338 0.87322 1.00000
  Cd3 Cd 0.25000 0.24662 0.12678 1.00000
  Cd4 Cd 0.75000 0.25338 0.62678 1.00000
  K1 K 0.25000 0.03325 0.82216 1.00000
  K2 K 0.75000 0.46675 0.32216 1.00000
  K3 K 0.25000 0.53325 0.67784 1.00000
  K4 K 0.75000 0.96675 0.17784 1.00000
  K5 K 0.25000 0.15319 0.43582 1.00000
  K6 K 0.75000 0.34681 0.93582 1.00000
  K7 K 0.25000 0.65319 0.06418 1.00000
  K8 K 0.75000 0.84681 0.56418 1.00000
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