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KAcRuO4

Alexandria ALEX

Alex-ID: agm005058656 · Space group: Imma (#74)

Basic Information

Formula
KAcRuO4
Alex-ID
agm005058656
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
245.41
ų
Cell a
6.5787
Å
Cell b
6.9894
Å
Cell c
7.8261
Å
α angle
124.05
°
β angle
90.00
°
γ angle
118.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAcRuO4
K
2.00 · 14.3%
Ac
2.00 · 14.3%
Ru
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1516
eV/atom
Formation energy
-2.2249
eV/atom
Corrected total energy
-99.7866
eV
Raw total energy
-94.1683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1266
eV
DOS at Fermi level
5.3785
Total magnetisation
3.9959
μB

Additional Information

Prototype ID

ABCD4_676_spg74

Decomposition

K2RuO4 Ac5(RuO6)2 Ac2O3 Ru

Computed at

2022-07-16 03:03:26.087353

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: agm005058656).

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 agm005058656
data_agm005058656
_cell_length_a     6.57865
_cell_length_b     6.98941
_cell_length_c     7.82607
_cell_angle_alpha  124.04560
_cell_angle_beta   90.00000
_cell_angle_gamma  118.07428
_cell_volume       245.40738
_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 0.86417 0.72833 0.11417 1.00000
  K2 K 0.13583 0.27167 0.88583 1.00000
  Ac1 Ac 0.50000 0.00000 0.50000 1.00000
  Ac2 Ac 0.50000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.50000 0.50000 1.00000
  O1 O 0.75355 0.50709 0.67190 1.00000
  O2 O 0.31516 0.07871 0.28936 1.00000
  O3 O 0.76355 0.07871 0.28935 1.00000
  O4 O 0.75355 0.50709 0.33519 1.00000
  O5 O 0.24645 0.49291 0.66481 1.00000
  O6 O 0.68484 0.92129 0.71064 1.00000
  O7 O 0.23645 0.92129 0.71065 1.00000
  O8 O 0.24645 0.49291 0.32810 1.00000
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