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KAc2RuO5

Alexandria ALEX

Alex-ID: agm005144841 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
KAc2RuO5
Alex-ID
agm005144841
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
314.10
ų
Cell a
5.9461
Å
Cell b
7.2680
Å
Cell c
7.2680
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAc2RuO5
K
2.00 · 11.1%
Ac
4.00 · 22.2%
Ru
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0633
eV/atom
Formation energy
-2.6943
eV/atom
Corrected total energy
-135.2696
eV
Raw total energy
-128.2466
eV

Electronic Structure

Indirect band gap
0.4609
eV
Direct band gap
0.7683
eV
DOS at Fermi level
-0.1190
Total magnetisation
6.0001
μB

Additional Information

Prototype ID

ABC2D5_244_spg127

Decomposition

K2RuO4 Ac2O3 Ru

Computed at

2023-01-17 12:47:14.787900

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: agm005144841).

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 agm005144841
data_agm005144841
_cell_length_a     5.94605
_cell_length_b     7.26804
_cell_length_c     7.26804
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       314.09689
_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 0.50000 0.50000 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.50000 0.68074 0.18074 1.00000
  Ac2 Ac 0.50000 0.18074 0.31926 1.00000
  Ac3 Ac 0.50000 0.81926 0.68074 1.00000
  Ac4 Ac 0.50000 0.31926 0.81926 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.24259 0.12934 0.62934 1.00000
  O4 O 0.24259 0.87066 0.37066 1.00000
  O5 O 0.24259 0.37066 0.12934 1.00000
  O6 O 0.24259 0.62934 0.87066 1.00000
  O7 O 0.75741 0.12934 0.62934 1.00000
  O8 O 0.75741 0.62934 0.87066 1.00000
  O9 O 0.75741 0.87066 0.37066 1.00000
  O10 O 0.75741 0.37066 0.12934 1.00000
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