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NaH12O7

Alexandria ALEX

Alex-ID: agm005809985 · Space group: R-3 (#148)

Basic Information

Formula
NaH12O7
Alex-ID
agm005809985
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
152.49
ų
Cell a
6.3778
Å
Cell b
6.3778
Å
Cell c
6.3778
Å
α angle
52.81
°
β angle
52.81
°
γ angle
52.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaH12O7
Na
1.00 · 5.0%
H
12.00 · 60.0%
O
7.00 · 35.0%

Energy & Stability

Energy above hull
0.7407
eV/atom
Formation energy
-0.6665
eV/atom
Corrected total energy
-88.2329
eV
Raw total energy
-83.3168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1814
Total magnetisation
1.0141
μB

Additional Information

Prototype ID

AB7C12_64_spg148

Decomposition

NaH9O5 H2O NaO4

Computed at

2023-07-09 20:54:54.696352

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: agm005809985).

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 agm005809985
data_agm005809985
_cell_length_a     6.37780
_cell_length_b     6.37780
_cell_length_c     6.37780
_cell_angle_alpha  52.80671
_cell_angle_beta   52.80672
_cell_angle_gamma  52.80671
_cell_volume       152.49381
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.73739 0.20536 0.47603 1.00000
  H2 H 0.52397 0.26261 0.79464 1.00000
  H3 H 0.96614 0.55199 0.53240 1.00000
  H4 H 0.46760 0.03386 0.44801 1.00000
  H5 H 0.79464 0.52397 0.26261 1.00000
  H6 H 0.44801 0.46760 0.03386 1.00000
  H7 H 0.55199 0.53240 0.96614 1.00000
  H8 H 0.20536 0.47603 0.73739 1.00000
  H9 H 0.53240 0.96614 0.55199 1.00000
  H10 H 0.03386 0.44801 0.46760 1.00000
  H11 H 0.47603 0.73739 0.20536 1.00000
  H12 H 0.26261 0.79464 0.52397 1.00000
  O1 O 0.46111 0.90921 0.01043 1.00000
  O2 O 0.98957 0.53889 0.09079 1.00000
  O3 O 0.09079 0.98957 0.53889 1.00000
  O4 O 0.50000 0.50000 0.50000 1.00000
  O5 O 0.90921 0.01043 0.46111 1.00000
  O6 O 0.01043 0.46111 0.90921 1.00000
  O7 O 0.53889 0.09079 0.98957 1.00000
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