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NaH2IO

Alexandria ALEX

Alex-ID: agm002153178 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
NaH2IO
Alex-ID
agm002153178
Elements
4
Sites
10
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
194.82
ų
Cell a
4.6406
Å
Cell b
5.7361
Å
Cell c
7.3189
Å
α angle
90.15
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaH2IO
I
2.00 · 20.0%
Na
2.00 · 20.0%
O
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-1.3219
eV/atom
Corrected total energy
-41.8329
eV
Raw total energy
-40.4283
eV

Electronic Structure

Indirect band gap
3.5328
eV
Direct band gap
3.6347
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_54_spg51

Decomposition

H2O NaI

Computed at

2018-06-05 23:20:59

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: agm002153178).

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 agm002153178
data_agm002153178
_cell_length_a     4.64062
_cell_length_b     5.73614
_cell_length_c     7.31889
_cell_angle_alpha  90.15483
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.82282
_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
  I1 I 0.00000 0.99965 0.99659 1.00000
  I2 I 0.00000 0.50708 0.49729 1.00000
  Na1 Na 0.50000 0.25282 0.74697 1.00000
  Na2 Na 0.50000 0.25337 0.24691 1.00000
  O1 O 0.50000 0.52834 0.99740 1.00000
  O2 O 0.50000 0.97835 0.49588 1.00000
  H1 H 0.66632 0.63598 0.99740 1.00000
  H2 H 0.33368 0.63598 0.99740 1.00000
  H3 H 0.66631 0.87071 0.49582 1.00000
  H4 H 0.33369 0.87071 0.49582 1.00000
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