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Na(H4O3)2

Alexandria ALEX

Alex-ID: agm072852874 · Space group: P-1 (#2)

Basic Information

Formula
Na(H4O3)2
Alex-ID
agm072852874
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
176.60
ų
Cell a
4.6283
Å
Cell b
5.8984
Å
Cell c
7.0539
Å
α angle
109.72
°
β angle
102.21
°
γ angle
90.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(H4O3)2
Na
1.00 · 6.7%
H
8.00 · 53.3%
O
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
-1.3224
eV/atom
Corrected total energy
-76.8217
eV
Raw total energy
-72.6080
eV

Electronic Structure

Indirect band gap
0.6432
eV
Direct band gap
0.6486
eV
DOS at Fermi level
-0.2105
Total magnetisation
1.0024
μB

Additional Information

Prototype ID

AB6C8_947_spg2

Decomposition

NaH9O5 H2O NaO4

Computed at

2024-10-06 10:28:16.315121

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: agm072852874).

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 agm072852874
data_agm072852874
_cell_length_a     4.62826
_cell_length_b     5.89841
_cell_length_c     7.05391
_cell_angle_alpha  109.72281
_cell_angle_beta   102.20554
_cell_angle_gamma  90.14249
_cell_volume       176.60176
_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 0.00010 0.00008 0.99995 1.00000
  H1 H 0.04258 0.74514 0.51127 1.00000
  H2 H 0.95754 0.25476 0.48875 1.00000
  H3 H 0.86103 0.40313 0.70457 1.00000
  H4 H 0.22756 0.97275 0.38156 1.00000
  H5 H 0.42358 0.21063 0.41896 1.00000
  H6 H 0.13885 0.59691 0.29539 1.00000
  H7 H 0.77257 0.02727 0.61847 1.00000
  H8 H 0.57655 0.78924 0.58108 1.00000
  O1 O 0.20984 0.72214 0.43950 1.00000
  O2 O 0.03203 0.42761 0.05619 1.00000
  O3 O 0.77599 0.87503 0.65376 1.00000
  O4 O 0.79026 0.27775 0.56051 1.00000
  O5 O 0.96747 0.57263 0.94379 1.00000
  O6 O 0.22411 0.12495 0.34623 1.00000
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