Na3H12Ru2(C2O9)2

Alexandria ALEX

Alex-ID: agm003280102 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na3H12Ru2(C2O9)2

Alex-ID

agm003280102

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

840.30

Å³

Cell a

9.7305

Cell b

9.6437

Cell c

9.8847

α angle

73.39

β angle

71.37

γ angle

88.32

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na3H12Ru2(C2O9)2

6.00 · 7.7%

24.00 · 30.8%

4.00 · 5.1%

8.00 · 10.3%

36.00 · 46.2%

Energy & Stability

Energy above hull

0.0275

eV/atom

Formation energy

-1.5949

eV/atom

Corrected total energy

-499.4562

Raw total energy

-474.1738

Electronic Structure

Indirect band gap

0.7306

Direct band gap

0.7332

DOS at Fermi level

-1.1299

Total magnetisation

6.0551

μB

Additional Information

Prototype ID

A2B3C4D12E18_0_spg1

Decomposition

NaHCO3 RuO2 H2O Ru CO2

Computed at

2022-05-08 09:51:38.611400

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: agm003280102).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003280102
data_agm003280102
_cell_length_a     9.73049
_cell_length_b     9.64365
_cell_length_c     9.88465
_cell_angle_alpha  73.38517
_cell_angle_beta   71.37418
_cell_angle_gamma  88.32317
_cell_volume       840.30223
_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 0.39893 0.99739 0.37832 1.00000
  Na2 Na 0.16125 0.63372 0.78673 1.00000
  Na3 Na 0.99956 0.46893 0.51447 1.00000
  Na4 Na 0.83881 0.37255 0.20833 1.00000
  Na5 Na 0.44119 0.03610 0.99009 1.00000
  Na6 Na 0.60799 0.00326 0.61379 1.00000
  H1 H 0.14342 0.92419 0.63055 1.00000
  H2 H 0.87310 0.84994 0.56244 1.00000
  H3 H 0.76805 0.77033 0.71897 1.00000
  H4 H 0.12491 0.84230 0.51975 1.00000
  H5 H 0.64581 0.82309 0.42006 1.00000
  H6 H 0.49106 0.74406 0.52173 1.00000
  H7 H 0.42323 0.76939 0.22116 1.00000
  H8 H 0.27196 0.83387 0.22679 1.00000
  H9 H 0.89278 0.51856 0.78140 1.00000
  H10 H 0.42318 0.51392 0.64408 1.00000
  H11 H 0.33863 0.55282 0.52381 1.00000
  H12 H 0.97712 0.39121 0.84451 1.00000
  H13 H 0.01884 0.61299 0.19686 1.00000
  H14 H 0.66349 0.44945 0.47395 1.00000
  H15 H 0.57795 0.49036 0.35446 1.00000
  H16 H 0.10664 0.47834 0.22604 1.00000
  H17 H 0.71958 0.14760 0.78419 1.00000
  H18 H 0.59962 0.24885 0.74460 1.00000
  H19 H 0.51058 0.25726 0.47490 1.00000
  H20 H 0.35547 0.17768 0.57297 1.00000
  H21 H 0.87838 0.16084 0.47600 1.00000
  H22 H 0.23600 0.23605 0.28154 1.00000
  H23 H 0.13106 0.15276 0.43626 1.00000
  H24 H 0.85956 0.08002 0.36423 1.00000
  Ru1 Ru 0.10809 0.95507 0.95342 1.00000
  Ru2 Ru 0.40435 0.44581 0.98632 1.00000
  Ru3 Ru 0.59486 0.55806 0.01144 1.00000
  Ru4 Ru 0.88469 0.03841 0.04676 1.00000
  C1 C 0.39868 0.76336 0.90484 1.00000
  C2 C 0.00140 0.87012 0.28350 1.00000
  C3 C 0.86573 0.74839 0.01608 1.00000
  C4 C 0.66374 0.50468 0.71601 1.00000
  C5 C 0.33791 0.49599 0.28385 1.00000
  C6 C 0.13174 0.24591 0.98557 1.00000
  C7 C 0.99425 0.12911 0.71741 1.00000
  C8 C 0.59966 0.23866 0.09578 1.00000
  O1 O 0.34897 0.88779 0.86732 1.00000
  O2 O 0.80355 0.86809 0.65317 1.00000
  O3 O 0.52084 0.75568 0.93529 1.00000
  O4 O 0.00892 0.77014 0.95825 1.00000
  O5 O 0.89213 0.94708 0.25987 1.00000
  O6 O 0.18347 0.84828 0.58319 1.00000
  O7 O 0.55169 0.83748 0.48657 1.00000
  O8 O 0.33031 0.64521 0.91211 1.00000
  O9 O 0.37137 0.85777 0.22313 1.00000
  O10 O 0.00512 0.81209 0.41371 1.00000
  O11 O 0.78758 0.84941 0.05935 1.00000
  O12 O 0.10711 0.85315 0.16708 1.00000
  O13 O 0.71502 0.56345 0.79734 1.00000
  O14 O 0.37201 0.59008 0.59326 1.00000
  O15 O 0.99027 0.47922 0.76032 1.00000
  O16 O 0.74266 0.50135 0.58852 1.00000
  O17 O 0.52849 0.44683 0.77362 1.00000
  O18 O 0.80858 0.62553 0.03087 1.00000
  O19 O 0.19034 0.36735 0.97166 1.00000
  O20 O 0.47164 0.55736 0.22421 1.00000
  O21 O 0.26120 0.49230 0.41418 1.00000
  O22 O 0.00680 0.51149 0.25709 1.00000
  O23 O 0.62859 0.41330 0.40486 1.00000
  O24 O 0.28542 0.43961 0.20126 1.00000
  O25 O 0.88114 0.13125 0.83348 1.00000
  O26 O 0.20894 0.13873 0.95484 1.00000
  O27 O 0.99578 0.19634 0.58641 1.00000
  O28 O 0.62397 0.14750 0.76809 1.00000
  O29 O 0.66810 0.35766 0.08621 1.00000
  O30 O 0.45147 0.16302 0.51013 1.00000
  O31 O 0.82123 0.15710 0.41076 1.00000
  O32 O 0.10644 0.05721 0.73999 1.00000
  O33 O 0.98799 0.23030 0.02880 1.00000
  O34 O 0.47746 0.24752 0.06340 1.00000
  O35 O 0.20142 0.13710 0.34495 1.00000
  O36 O 0.64647 0.11443 0.13702 1.00000

Get direct link