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Na4FeRuO6

Alexandria ALEX

Alex-ID: agm022094015 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Na4FeRuO6
Alex-ID
agm022094015
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
139.03
ų
Cell a
5.4368
Å
Cell b
5.4368
Å
Cell c
5.7397
Å
α angle
80.65
°
β angle
99.35
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4FeRuO6
Na
4.00 · 33.3%
Fe
1.00 · 8.3%
Ru
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-1.7759
eV/atom
Corrected total energy
-74.0750
eV
Raw total energy
-67.1283
eV

Electronic Structure

Indirect band gap
0.5441
eV
Direct band gap
0.7146
eV
DOS at Fermi level
-0.1671
Total magnetisation
8.0001
μB

Additional Information

Prototype ID

ABC4D6_0_spg5

Decomposition

Na3RuO4 NaFeO2

Computed at

2024-12-04 05:28:38

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: agm022094015).

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 agm022094015
data_agm022094015
_cell_length_a     5.43685
_cell_length_b     5.43685
_cell_length_c     5.73974
_cell_angle_alpha  80.64854
_cell_angle_beta   99.35146
_cell_angle_gamma  60.04614
_cell_volume       139.03289
_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
  Na1 Na 0.32579 0.32579 0.00000 1.00000
  Na2 Na 0.66725 0.66725 0.00000 1.00000
  Na3 Na 0.00728 0.00728 0.00000 1.00000
  Na4 Na 0.16670 0.16670 0.50000 1.00000
  Fe1 Fe 0.49983 0.49983 0.50000 1.00000
  Ru1 Ru 0.83410 0.83410 0.50000 1.00000
  O1 O 0.86998 0.47233 0.70792 1.00000
  O2 O 0.22655 0.72961 0.70722 1.00000
  O3 O 0.61422 0.08651 0.70510 1.00000
  O4 O 0.08651 0.61422 0.29490 1.00000
  O5 O 0.47233 0.86998 0.29208 1.00000
  O6 O 0.72961 0.22655 0.29278 1.00000
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