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AcZn(RuO4)2

Alexandria ALEX

Alex-ID: agm004876754 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
AcZn(RuO4)2
Alex-ID
agm004876754
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.68
ų
Cell a
5.1741
Å
Cell b
5.1741
Å
Cell c
7.5765
Å
α angle
88.60
°
β angle
88.60
°
γ angle
70.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcZn(RuO4)2
Ac
1.00 · 8.3%
Zn
1.00 · 8.3%
Ru
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1710
eV/atom
Formation energy
-1.8034
eV/atom
Corrected total energy
-85.2452
eV
Raw total energy
-79.6269
eV

Electronic Structure

Indirect band gap
0.0352
eV
Direct band gap
0.0511
eV
DOS at Fermi level
6.0535
Total magnetisation
3.0326
μB

Additional Information

Prototype ID

ABC2D8_293_spg12

Decomposition

Ac(RuO4)3 Ac4Ru6O19 RuO4 ZnO

Computed at

2023-01-06 16:00:06.027013

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: agm004876754).

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 agm004876754
data_agm004876754
_cell_length_a     5.17406
_cell_length_b     5.17406
_cell_length_c     7.57648
_cell_angle_alpha  88.59821
_cell_angle_beta   88.59821
_cell_angle_gamma  70.13997
_cell_volume       190.68075
_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
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.62453 0.62453 0.21105 1.00000
  Ru2 Ru 0.37547 0.37547 0.78895 1.00000
  O1 O 0.75193 0.21756 0.78194 1.00000
  O2 O 0.76175 0.76175 0.03022 1.00000
  O3 O 0.70606 0.70606 0.43364 1.00000
  O4 O 0.29394 0.29394 0.56636 1.00000
  O5 O 0.23825 0.23825 0.96978 1.00000
  O6 O 0.21756 0.75193 0.78194 1.00000
  O7 O 0.78244 0.24807 0.21806 1.00000
  O8 O 0.24807 0.78244 0.21806 1.00000
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