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KRuPt2

Alexandria ALEX

Alex-ID: agm003809804 · Space group: C2/m (#12)

Basic Information

Formula
KRuPt2
Alex-ID
agm003809804
Elements
3
Sites
4
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
84.66
ų
Cell a
4.5115
Å
Cell b
4.5115
Å
Cell c
7.2194
Å
α angle
85.66
°
β angle
85.66
°
γ angle
35.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRuPt2
K
1.00 · 25.0%
Pt
2.00 · 50.0%
Ru
1.00 · 25.0%

Energy & Stability

Energy above hull
0.5664
eV/atom
Formation energy
0.3921
eV/atom
Corrected total energy
-20.9858
eV
Raw total energy
-20.9858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
5.4476
Total magnetisation
0.8858
μB

Additional Information

Prototype ID

ABC2_7266_spg8

Decomposition

Ru KPt2

Computed at

2023-03-11 02:04:52.433572

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: agm003809804).

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 agm003809804
data_agm003809804
_cell_length_a     4.51150
_cell_length_b     4.51150
_cell_length_c     7.21937
_cell_angle_alpha  85.65624
_cell_angle_beta   85.65624
_cell_angle_gamma  35.31039
_cell_volume       84.66363
_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
  Pt1 Pt 0.01011 0.01011 0.91628 1.00000
  Pt2 Pt 0.48989 0.48989 0.58372 1.00000
  Ru1 Ru 0.75000 0.75000 0.75000 1.00000
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