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Na(HfI4)2

Alexandria ALEX

Alex-ID: agm003525331 · Space group: C2/m (#12)

Basic Information

Formula
Na(HfI4)2
Alex-ID
agm003525331
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
626.54
ų
Cell a
7.6205
Å
Cell b
9.3169
Å
Cell c
9.3169
Å
α angle
71.60
°
β angle
87.20
°
γ angle
87.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(HfI4)2
Na
1.00 · 9.1%
Hf
2.00 · 18.2%
I
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1437
eV/atom
Formation energy
-0.8047
eV/atom
Corrected total energy
-42.4786
eV
Raw total energy
-42.4786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0460
eV
DOS at Fermi level
6.0362
Total magnetisation
1.0502
μB

Additional Information

Prototype ID

AB2C8_351_spg12

Decomposition

HfI3 HfI4 NaI

Computed at

2022-03-16 00:29:06.980474

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: agm003525331).

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 agm003525331
data_agm003525331
_cell_length_a     7.62052
_cell_length_b     9.31692
_cell_length_c     9.31692
_cell_angle_alpha  71.59896
_cell_angle_beta   87.19767
_cell_angle_gamma  87.19767
_cell_volume       626.53527
_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
  Hf1 Hf 0.64678 0.80867 0.80867 1.00000
  Hf2 Hf 0.35322 0.19133 0.19133 1.00000
  I1 I 0.22536 0.30222 0.90769 1.00000
  I2 I 0.77464 0.09231 0.69778 1.00000
  I3 I 0.29062 0.82016 0.82016 1.00000
  I4 I 0.70938 0.17984 0.17984 1.00000
  I5 I 0.22536 0.90769 0.30222 1.00000
  I6 I 0.77464 0.69778 0.09231 1.00000
  I7 I 0.76761 0.63807 0.63807 1.00000
  I8 I 0.23239 0.36193 0.36193 1.00000
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