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Na3Tb2RuO6

Alexandria ALEX

Alex-ID: agm004623830 · Space group: C2/m (#12)

Basic Information

Formula
Na3Tb2RuO6
Alex-ID
agm004623830
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.39
ų
Cell a
5.6932
Å
Cell b
5.6932
Å
Cell c
5.9074
Å
α angle
99.12
°
β angle
99.12
°
γ angle
119.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Tb2RuO6
Na
3.00 · 25.0%
Tb
2.00 · 16.7%
Ru
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0949
eV/atom
Formation energy
-2.5117
eV/atom
Corrected total energy
-82.3870
eV
Raw total energy
-78.1733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
7.6015
Total magnetisation
1.0090
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Na3RuO4 NaTbO2 Tb2O3 Ru

Computed at

2022-06-28 12:52:38.574173

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: agm004623830).

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 agm004623830
data_agm004623830
_cell_length_a     5.69324
_cell_length_b     5.69324
_cell_length_c     5.90736
_cell_angle_alpha  99.12291
_cell_angle_beta   99.12291
_cell_angle_gamma  119.38342
_cell_volume       158.39450
_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 0.15702 0.84298 0.50000 1.00000
  Na2 Na 0.84298 0.15702 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Tb1 Tb 0.33012 0.66988 0.00000 1.00000
  Tb2 Tb 0.66988 0.33012 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  O1 O 0.92436 0.60835 0.78111 1.00000
  O2 O 0.75678 0.75678 0.20788 1.00000
  O3 O 0.07564 0.39165 0.21889 1.00000
  O4 O 0.60835 0.92436 0.78111 1.00000
  O5 O 0.24322 0.24322 0.79212 1.00000
  O6 O 0.39165 0.07564 0.21889 1.00000
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