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K4RbPt2

Alexandria ALEX

Alex-ID: agm095975144 · Space group: Pm (#6)

Basic Information

Formula
K4RbPt2
Alex-ID
agm095975144
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
349.98
ų
Cell a
6.4216
Å
Cell b
5.0426
Å
Cell c
10.8252
Å
α angle
90.00
°
β angle
93.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4RbPt2
K
4.00 · 57.1%
Rb
1.00 · 14.3%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2137
eV/atom
Formation energy
0.1141
eV/atom
Corrected total energy
-16.7538
eV
Raw total energy
-16.7538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6229
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C4_6195_spg160

Decomposition

K Rb KPt2

Computed at

2025-04-10 20:30:21

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: agm095975144).

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 agm095975144
data_agm095975144
_cell_length_a     6.42156
_cell_length_b     5.04259
_cell_length_c     10.82520
_cell_angle_alpha  90.00000
_cell_angle_beta   93.23364
_cell_angle_gamma  90.00000
_cell_volume       349.97609
_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 0.35202 0.00000 0.35827 1.00000
  K2 K 0.03706 0.50000 0.51382 1.00000
  K3 K 0.67965 0.50000 0.21000 1.00000
  K4 K 0.58980 0.00000 0.69059 1.00000
  Rb1 Rb 0.12724 0.00000 0.00936 1.00000
  Pt1 Pt 0.17067 0.50000 0.20829 1.00000
  Pt2 Pt 0.54355 0.50000 0.50967 1.00000
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