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K2Cd6PtRh

Alexandria ALEX

Alex-ID: agm063100697 · Space group: Fm-3m (#225)

Basic Information

Formula
K2Cd6PtRh
Alex-ID
agm063100697
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
296.50
ų
Cell a
7.4848
Å
Cell b
7.4848
Å
Cell c
7.4848
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Cd6PtRh
K
2.00 · 20.0%
Cd
6.00 · 60.0%
Pt
1.00 · 10.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-0.1762
eV/atom
Corrected total energy
-22.9477
eV
Raw total energy
-22.9477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4546
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

K2Cd3 KCd3Pt Cd2Rh K

Computed at

2024-11-10 04:16:52.756118

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: agm063100697).

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 agm063100697
data_agm063100697
_cell_length_a     7.48477
_cell_length_b     7.48477
_cell_length_c     7.48477
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       296.49700
_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 0.25000 0.25000 0.25000 1.00000
  K2 K 0.75000 0.75000 0.75000 1.00000
  Cd1 Cd 0.75215 0.24785 0.24785 1.00000
  Cd2 Cd 0.24785 0.24785 0.75215 1.00000
  Cd3 Cd 0.75215 0.24785 0.75215 1.00000
  Cd4 Cd 0.24785 0.75215 0.24785 1.00000
  Cd5 Cd 0.75215 0.75215 0.24785 1.00000
  Cd6 Cd 0.24785 0.75215 0.75215 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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