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Na3(HI2)2

Alexandria ALEX

Alex-ID: agm005649514 · Space group: C2/c (#15)

Basic Information

Formula
Na3(HI2)2
Alex-ID
agm005649514
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
571.02
ų
Cell a
8.0658
Å
Cell b
8.8774
Å
Cell c
8.8775
Å
α angle
64.44
°
β angle
85.54
°
γ angle
85.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(HI2)2
Na
6.00 · 33.3%
H
4.00 · 22.2%
I
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1016
eV/atom
Formation energy
-0.7638
eV/atom
Corrected total energy
-47.0227
eV
Raw total energy
-47.0227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1697
eV
DOS at Fermi level
4.0573
Total magnetisation
0.8412
μB

Additional Information

Prototype ID

A2B3C4_1020_spg15

Decomposition

H6I I NaI

Computed at

2023-06-30 20:04:34.353756

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: agm005649514).

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 agm005649514
data_agm005649514
_cell_length_a     8.06579
_cell_length_b     8.87739
_cell_length_c     8.87746
_cell_angle_alpha  64.44169
_cell_angle_beta   85.53844
_cell_angle_gamma  85.53909
_cell_volume       571.02460
_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 0.79164 0.10401 0.31734 1.00000
  Na2 Na 0.70836 0.68267 0.89599 1.00000
  Na3 Na 0.20836 0.89599 0.68266 1.00000
  Na4 Na 0.29164 0.31733 0.10401 1.00000
  Na5 Na 0.25000 0.59797 0.40203 1.00000
  Na6 Na 0.75000 0.40203 0.59797 1.00000
  H1 H 0.50689 0.00949 0.53813 1.00000
  H2 H 0.99312 0.46185 0.99052 1.00000
  H3 H 0.49311 0.99051 0.46187 1.00000
  H4 H 0.00688 0.53815 0.00948 1.00000
  I1 I 0.47824 0.96565 0.19356 1.00000
  I2 I 0.02176 0.80644 0.03435 1.00000
  I3 I 0.52176 0.03435 0.80644 1.00000
  I4 I 0.97824 0.19356 0.96565 1.00000
  I5 I 0.07121 0.26003 0.44417 1.00000
  I6 I 0.42878 0.55583 0.73997 1.00000
  I7 I 0.92879 0.73997 0.55583 1.00000
  I8 I 0.57122 0.44417 0.26003 1.00000
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