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K4Cd5Pt3

Alexandria ALEX

Alex-ID: agm005693414 · Space group: C2/m (#12)

Basic Information

Formula
K4Cd5Pt3
Alex-ID
agm005693414
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
351.43
ų
Cell a
5.2483
Å
Cell b
6.4861
Å
Cell c
11.5912
Å
α angle
85.56
°
β angle
76.92
°
γ angle
66.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Cd5Pt3
K
4.00 · 33.3%
Cd
5.00 · 41.7%
Pt
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1234
eV/atom
Formation energy
-0.1014
eV/atom
Corrected total energy
-28.5070
eV
Raw total energy
-28.5070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0736
eV
DOS at Fermi level
4.3932
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_53_spg12

Decomposition

KCd3Pt2 KCd3Pt K

Computed at

2023-06-29 12:10:13.410805

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: agm005693414).

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 agm005693414
data_agm005693414
_cell_length_a     5.24829
_cell_length_b     6.48612
_cell_length_c     11.59125
_cell_angle_alpha  85.56097
_cell_angle_beta   76.91750
_cell_angle_gamma  66.13518
_cell_volume       351.43273
_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 0.14978 0.68199 0.01846 1.00000
  K2 K 0.19259 0.97601 0.63881 1.00000
  K3 K 0.80741 0.02399 0.36119 1.00000
  K4 K 0.85022 0.31801 0.98154 1.00000
  Cd1 Cd 0.58493 0.96385 0.86627 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
  Cd3 Cd 0.57362 0.58919 0.26359 1.00000
  Cd4 Cd 0.42638 0.41081 0.73641 1.00000
  Cd5 Cd 0.41507 0.03615 0.13373 1.00000
  Pt1 Pt 0.15975 0.41884 0.26167 1.00000
  Pt2 Pt 0.50000 0.50000 0.50000 1.00000
  Pt3 Pt 0.84025 0.58116 0.73833 1.00000
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