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KPu(SnPt)2

Alexandria ALEX

Alex-ID: agm047889077 · Space group: P-3m1 (#164)

Basic Information

Formula
KPu(SnPt)2
Alex-ID
agm047889077
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
161.52
ų
Cell a
4.6934
Å
Cell b
4.6934
Å
Cell c
8.4670
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPu(SnPt)2
K
1.00 · 16.7%
Pu
1.00 · 16.7%
Sn
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0653
eV/atom
Formation energy
-0.5276
eV/atom
Corrected total energy
-38.7816
eV
Raw total energy
-38.7816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
12.6321
Total magnetisation
4.9792
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

KSnPt PuSnPt

Computed at

2024-10-14 05:10:32.786036

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: agm047889077).

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 agm047889077
data_agm047889077
_cell_length_a     4.69339
_cell_length_b     4.69339
_cell_length_c     8.46704
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       161.52313
_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 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.66667 0.33333 0.29459 1.00000
  Sn2 Sn 0.33333 0.66667 0.70541 1.00000
  Pt1 Pt 0.66667 0.33333 0.66998 1.00000
  Pt2 Pt 0.33333 0.66667 0.33002 1.00000
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