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NaBRuO5

Alexandria ALEX

Alex-ID: agm005064083 · Space group: C2/c (#15)

Basic Information

Formula
NaBRuO5
Alex-ID
agm005064083
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
166.39
ų
Cell a
5.2181
Å
Cell b
5.2181
Å
Cell c
7.0703
Å
α angle
105.73
°
β angle
105.73
°
γ angle
105.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaBRuO5
Na
2.00 · 12.5%
B
2.00 · 12.5%
Ru
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1263
eV/atom
Formation energy
-1.8577
eV/atom
Corrected total energy
-113.8503
eV
Raw total energy
-106.8274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
8.3349
Total magnetisation
1.3105
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

NaRuO4 NaB3O5 RuO2

Computed at

2022-07-12 12:03:33.617416

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: agm005064083).

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 agm005064083
data_agm005064083
_cell_length_a     5.21810
_cell_length_b     5.21810
_cell_length_c     7.07035
_cell_angle_alpha  105.73258
_cell_angle_beta   105.73258
_cell_angle_gamma  105.08382
_cell_volume       166.38609
_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 0.34143 0.65857 0.25000 1.00000
  Na2 Na 0.65857 0.34143 0.75000 1.00000
  B1 B 0.69041 0.30959 0.25000 1.00000
  B2 B 0.30959 0.69041 0.75000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
  O1 O 0.07453 0.92547 0.25000 1.00000
  O2 O 0.92547 0.07453 0.75000 1.00000
  O3 O 0.89111 0.31211 0.13674 1.00000
  O4 O 0.10889 0.68789 0.86326 1.00000
  O5 O 0.68789 0.10889 0.36326 1.00000
  O6 O 0.31211 0.89111 0.63674 1.00000
  O7 O 0.75517 0.59791 0.40594 1.00000
  O8 O 0.24483 0.40209 0.59406 1.00000
  O9 O 0.40209 0.24483 0.09406 1.00000
  O10 O 0.59791 0.75517 0.90594 1.00000
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