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Na(I4Cl3)2

Alexandria ALEX

Alex-ID: agm072138348 · Space group: P-1 (#2)

Basic Information

Formula
Na(I4Cl3)2
Alex-ID
agm072138348
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
711.78
ų
Cell a
9.7923
Å
Cell b
10.5709
Å
Cell c
8.5282
Å
α angle
87.38
°
β angle
94.49
°
γ angle
54.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(I4Cl3)2
Na
1.00 · 6.7%
I
8.00 · 53.3%
Cl
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-0.5254
eV/atom
Corrected total energy
-29.1236
eV
Raw total energy
-29.1236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.0434
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_180_spg147

Decomposition

ICl I NaCl

Computed at

2024-10-12 03:24:41.991422

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: agm072138348).

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 agm072138348
data_agm072138348
_cell_length_a     9.79226
_cell_length_b     10.57086
_cell_length_c     8.52816
_cell_angle_alpha  87.37600
_cell_angle_beta   94.48942
_cell_angle_gamma  54.48370
_cell_volume       711.78433
_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
  I1 I 0.33126 0.29864 0.44700 1.00000
  I2 I 0.66874 0.70136 0.55300 1.00000
  I3 I 0.95380 0.70155 0.71691 1.00000
  I4 I 0.70717 0.40789 0.65752 1.00000
  I5 I 0.39469 0.93457 0.73597 1.00000
  I6 I 0.04620 0.29845 0.28309 1.00000
  I7 I 0.29283 0.59211 0.34248 1.00000
  I8 I 0.60531 0.06543 0.26403 1.00000
  Cl1 Cl 0.72908 0.16795 0.74250 1.00000
  Cl2 Cl 0.16526 0.13063 0.88133 1.00000
  Cl3 Cl 0.17841 0.71597 0.84627 1.00000
  Cl4 Cl 0.27092 0.83205 0.25750 1.00000
  Cl5 Cl 0.83474 0.86937 0.11867 1.00000
  Cl6 Cl 0.82159 0.28403 0.15373 1.00000
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