NaH9O5

Alexandria ALEX

Alex-ID: agm005265884 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

NaH9O5

Alex-ID

agm005265884

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

290.22

Å³

Cell a

4.1866

Cell b

7.8291

Cell c

9.3660

α angle

81.47

β angle

78.76

γ angle

75.76

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

0.0159

eV/atom

Formation energy

-1.4237

eV/atom

Corrected total energy

-153.2466

Raw total energy

-146.2237

Electronic Structure

Indirect band gap

4.4073

Direct band gap

4.4093

DOS at Fermi level

0.0000

Total magnetisation

0.1874

μB

Additional Information

Prototype ID

AB5C9_35_spg1

Decomposition

NaH9O5

Computed at

2023-05-14 04:18:55.771980

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: agm005265884).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005265884
data_agm005265884
_cell_length_a     4.18658
_cell_length_b     7.82910
_cell_length_c     9.36602
_cell_angle_alpha  81.47111
_cell_angle_beta   78.75805
_cell_angle_gamma  75.75953
_cell_volume       290.21807
_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 0.47768 0.18863 0.85403 1.00000
  Na2 Na 0.52908 0.81136 0.14652 1.00000
  H1 H 0.44739 0.76338 0.64782 1.00000
  H2 H 0.55447 0.23446 0.35397 1.00000
  H3 H 0.07034 0.49905 0.97285 1.00000
  H4 H 0.26695 0.59924 0.83365 1.00000
  H5 H 0.71712 0.39971 0.16759 1.00000
  H6 H 0.54668 0.49884 0.02847 1.00000
  H7 H 0.83449 0.83440 0.82991 1.00000
  H8 H 0.45838 0.83469 0.83181 1.00000
  H9 H 0.54278 0.16351 0.16997 1.00000
  H10 H 0.16652 0.16650 0.16956 1.00000
  H11 H 0.11951 0.02201 0.70725 1.00000
  H12 H 0.91430 0.55668 0.58794 1.00000
  H13 H 0.88448 0.97807 0.29206 1.00000
  H14 H 0.09917 0.44402 0.40409 1.00000
  H15 H 0.02995 0.72688 0.62217 1.00000
  H16 H 0.93230 0.78644 0.38001 1.00000
  H17 H 0.07124 0.21469 0.62072 1.00000
  H18 H 0.96919 0.27518 0.37764 1.00000
  O1 O 0.23028 0.78952 0.71408 1.00000
  O2 O 0.76984 0.21058 0.28648 1.00000
  O3 O 0.28953 0.48887 0.90507 1.00000
  O4 O 0.69672 0.51020 0.09612 1.00000
  O5 O 0.60987 0.86905 0.88787 1.00000
  O6 O 0.39189 0.13079 0.11257 1.00000
  O7 O 0.05143 0.15179 0.72109 1.00000
  O8 O 0.95299 0.84812 0.27900 1.00000
  O9 O 0.88709 0.68373 0.56009 1.00000
  O10 O 0.11082 0.31963 0.43958 1.00000

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