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Na2Hf3Cl9

Alexandria ALEX

Alex-ID: agm005608208 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na2Hf3Cl9
Alex-ID
agm005608208
Elements
3
Sites
28
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
727.70
ų
Cell a
9.7473
Å
Cell b
9.6561
Å
Cell c
9.6561
Å
α angle
118.28
°
β angle
102.33
°
γ angle
102.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Hf3Cl9
Na
4.00 · 14.3%
Hf
6.00 · 21.4%
Cl
18.00 · 64.3%

Energy & Stability

Energy above hull
0.0766
eV/atom
Formation energy
-2.0181
eV/atom
Corrected total energy
-144.0730
eV
Raw total energy
-144.0730
eV

Electronic Structure

Indirect band gap
0.0544
eV
Direct band gap
0.0689
eV
DOS at Fermi level
7.5951
Total magnetisation
4.0171
μB

Additional Information

Prototype ID

A2B3C9_29_spg12

Decomposition

Na2HfCl6 HfCl HfCl4

Computed at

2023-06-14 08:11:24.560578

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: agm005608208).

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 agm005608208
data_agm005608208
_cell_length_a     9.74732
_cell_length_b     9.65615
_cell_length_c     9.65614
_cell_angle_alpha  118.27773
_cell_angle_beta   102.33342
_cell_angle_gamma  102.33342
_cell_volume       727.69716
_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 0.14815 0.54649 0.22396 1.00000
  Na2 Na 0.85185 0.77604 0.45351 1.00000
  Na3 Na 0.85185 0.45351 0.77604 1.00000
  Na4 Na 0.14815 0.22396 0.54649 1.00000
  Hf1 Hf 0.36596 0.15558 0.15558 1.00000
  Hf2 Hf 0.63404 0.84442 0.84442 1.00000
  Hf3 Hf 0.65182 0.04296 0.23296 1.00000
  Hf4 Hf 0.34818 0.76704 0.95704 1.00000
  Hf5 Hf 0.34818 0.95704 0.76704 1.00000
  Hf6 Hf 0.65182 0.23296 0.04296 1.00000
  Cl1 Cl 0.50000 0.21489 0.78511 1.00000
  Cl2 Cl 0.15761 0.48812 0.89767 1.00000
  Cl3 Cl 0.15761 0.89767 0.48812 1.00000
  Cl4 Cl 0.84239 0.51188 0.10233 1.00000
  Cl5 Cl 0.78260 0.68212 0.68212 1.00000
  Cl6 Cl 0.21740 0.31788 0.31788 1.00000
  Cl7 Cl 0.53518 0.43229 0.21769 1.00000
  Cl8 Cl 0.46482 0.78231 0.56771 1.00000
  Cl9 Cl 0.46482 0.56771 0.78231 1.00000
  Cl10 Cl 0.53518 0.21769 0.43229 1.00000
  Cl11 Cl 0.15686 0.68170 0.68170 1.00000
  Cl12 Cl 0.81571 0.88926 0.10295 1.00000
  Cl13 Cl 0.81571 0.10295 0.88926 1.00000
  Cl14 Cl 0.18429 0.11074 0.89705 1.00000
  Cl15 Cl 0.18429 0.89705 0.11074 1.00000
  Cl16 Cl 0.50000 0.78511 0.21489 1.00000
  Cl17 Cl 0.84314 0.31830 0.31830 1.00000
  Cl18 Cl 0.84239 0.10233 0.51188 1.00000
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