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NaH7I2

Alexandria ALEX

Alex-ID: agm006203239 · Space group: P1 (#1)

Basic Information

Formula
NaH7I2
Alex-ID
agm006203239
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
169.25
ų
Cell a
4.0774
Å
Cell b
4.9104
Å
Cell c
10.3650
Å
α angle
102.43
°
β angle
78.29
°
γ angle
122.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaH7I2
I
2.00 · 20.0%
H
7.00 · 70.0%
Na
1.00 · 10.0%

Energy & Stability

Energy above hull
0.4293
eV/atom
Formation energy
0.0959
eV/atom
Corrected total energy
-26.1386
eV
Raw total energy
-26.1386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
0.7248
Total magnetisation
0.9942
μB

Additional Information

Prototype ID

AB2C7_1647_spg1

Decomposition

NaH2I H6I NaI

Computed at

2023-11-22 23:09:40

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: agm006203239).

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 agm006203239
data_agm006203239
_cell_length_a     4.07743
_cell_length_b     4.91045
_cell_length_c     10.36499
_cell_angle_alpha  102.43455
_cell_angle_beta   78.28990
_cell_angle_gamma  122.88062
_cell_volume       169.25474
_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 0.71969 0.03809 0.65356 1.00000
  I2 I 0.94010 0.91278 0.13504 1.00000
  H1 H 0.50838 0.40295 0.40754 1.00000
  H2 H 0.17898 0.03885 0.65409 1.00000
  H3 H 0.41367 0.49404 0.84219 1.00000
  H4 H 0.43408 0.41586 0.13149 1.00000
  H5 H 0.29056 0.71190 0.37383 1.00000
  H6 H 0.55322 0.26893 0.39343 1.00000
  H7 H 0.44880 0.54742 0.91516 1.00000
  Na1 Na 0.74492 0.22658 0.96184 1.00000
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