NaH9O5

Alexandria ALEX

Alex-ID: agm005249257 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

NaH9O5

Alex-ID

agm005249257

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

266.01

Å³

Cell a

4.0273

Cell b

8.0219

Cell c

8.9927

α angle

68.96

β angle

93.80

γ angle

81.59

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaH9O5

2.00 · 6.7%

18.00 · 60.0%

10.00 · 33.3%

Energy & Stability

Energy above hull

0.0222

eV/atom

Formation energy

-1.4174

eV/atom

Corrected total energy

-153.0580

Raw total energy

-146.0350

Electronic Structure

Indirect band gap

4.3867

Direct band gap

4.4214

DOS at Fermi level

0.0000

Total magnetisation

0.1945

μB

Additional Information

Prototype ID

AB5C9_34_spg1

Decomposition

NaH9O5

Computed at

2023-05-14 04:59:05.710144

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: agm005249257).

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 agm005249257
data_agm005249257
_cell_length_a     4.02730
_cell_length_b     8.02192
_cell_length_c     8.99273
_cell_angle_alpha  68.96103
_cell_angle_beta   93.80347
_cell_angle_gamma  81.59294
_cell_volume       266.01363
_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 0.65601 0.77387 0.13306 1.00000
  Na2 Na 0.35303 0.22747 0.86597 1.00000
  H1 H 0.31457 0.08597 0.21160 1.00000
  H2 H 0.90788 0.08280 0.38800 1.00000
  H3 H 0.10779 0.91334 0.61206 1.00000
  H4 H 0.69269 0.91507 0.78691 1.00000
  H5 H 0.55460 0.49252 0.03110 1.00000
  H6 H 0.82768 0.36536 0.18577 1.00000
  H7 H 0.16253 0.63094 0.81728 1.00000
  H8 H 0.04487 0.50015 0.97648 1.00000
  H9 H 0.69626 0.10265 0.18969 1.00000
  H10 H 0.31271 0.89600 0.81009 1.00000
  H11 H 0.35527 0.70738 0.39367 1.00000
  H12 H 0.24123 0.54227 0.36184 1.00000
  H13 H 0.64246 0.29652 0.60382 1.00000
  H14 H 0.75948 0.46043 0.63677 1.00000
  H15 H 0.11780 0.31088 0.54405 1.00000
  H16 H 0.20444 0.24838 0.39901 1.00000
  H17 H 0.79849 0.75368 0.59933 1.00000
  H18 H 0.88021 0.69124 0.45389 1.00000
  O1 O 0.01688 0.15788 0.30132 1.00000
  O2 O 0.99116 0.84146 0.69717 1.00000
  O3 O 0.75587 0.49334 0.10323 1.00000
  O4 O 0.22337 0.50412 0.90251 1.00000
  O5 O 0.49970 0.06390 0.14592 1.00000
  O6 O 0.50798 0.93660 0.85275 1.00000
  O7 O 0.19897 0.67938 0.31831 1.00000
  O8 O 0.79851 0.32338 0.68015 1.00000
  O9 O 0.29001 0.31598 0.46957 1.00000
  O10 O 0.70878 0.68703 0.52869 1.00000

Get direct link