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K3Ac6RuPt2

Alexandria ALEX

Alex-ID: agm048378636 · Space group: C2/m (#12)

Basic Information

Formula
K3Ac6RuPt2
Alex-ID
agm048378636
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
563.36
ų
Cell a
7.7041
Å
Cell b
7.7041
Å
Cell c
11.2602
Å
α angle
83.46
°
β angle
96.54
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ac6RuPt2
K
3.00 · 25.0%
Ac
6.00 · 50.0%
Ru
1.00 · 8.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-0.4325
eV/atom
Corrected total energy
-54.5989
eV
Raw total energy
-54.5989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9667
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Ac3Ru Ac3Pt2 K

Computed at

2024-12-28 02:28:20

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: agm048378636).

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 agm048378636
data_agm048378636
_cell_length_a     7.70407
_cell_length_b     7.70407
_cell_length_c     11.26021
_cell_angle_alpha  83.45634
_cell_angle_beta   96.54366
_cell_angle_gamma  59.96876
_cell_volume       563.35978
_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 0.16748 0.16748 0.00000 1.00000
  K2 K 0.83252 0.83252 0.00000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  Ac1 Ac 0.37093 0.95229 0.64250 1.00000
  Ac2 Ac 0.27562 0.72438 0.35741 1.00000
  Ac3 Ac 0.62907 0.04771 0.35750 1.00000
  Ac4 Ac 0.04771 0.62907 0.64250 1.00000
  Ac5 Ac 0.72438 0.27562 0.64259 1.00000
  Ac6 Ac 0.95229 0.37093 0.35750 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.33342 0.33342 0.50000 1.00000
  Pt2 Pt 0.66658 0.66658 0.50000 1.00000
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