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Na4I12Cl

Alexandria ALEX

Alex-ID: agm099607779 · Space group: P1 (#1)

Basic Information

Formula
Na4I12Cl
Alex-ID
agm099607779
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
884.33
ų
Cell a
5.4142
Å
Cell b
12.5816
Å
Cell c
13.2976
Å
α angle
100.49
°
β angle
96.83
°
γ angle
89.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4I12Cl
Na
4.00 · 23.5%
I
12.00 · 70.6%
Cl
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1003
eV/atom
Formation energy
-0.5913
eV/atom
Corrected total energy
-35.1829
eV
Raw total energy
-35.1829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6689
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_633_spg1

Decomposition

NaI I NaCl

Computed at

2025-04-22 09:42:15

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: agm099607779).

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 agm099607779
data_agm099607779
_cell_length_a     5.41419
_cell_length_b     12.58162
_cell_length_c     13.29757
_cell_angle_alpha  100.48967
_cell_angle_beta   96.83050
_cell_angle_gamma  89.24593
_cell_volume       884.32709
_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 0.12041 0.83460 0.02039 1.00000
  Na2 Na 0.12499 0.91697 0.65347 1.00000
  Na3 Na 0.54966 0.62349 0.79407 1.00000
  Na4 Na 0.97520 0.35986 0.51459 1.00000
  I1 I 0.25137 0.90904 0.40174 1.00000
  I2 I 0.60033 0.03425 0.82053 1.00000
  I3 I 0.54947 0.64242 0.04729 1.00000
  I4 I 0.48106 0.50287 0.56084 1.00000
  I5 I 0.30290 0.44084 0.88891 1.00000
  I6 I 0.66467 0.07429 0.60701 1.00000
  I7 I 0.60059 0.99109 0.02592 1.00000
  I8 I 0.37209 0.71095 0.47999 1.00000
  I9 I 0.23511 0.19255 0.34243 1.00000
  I10 I 0.00699 0.28334 0.73472 1.00000
  I11 I 0.88706 0.78062 0.21575 1.00000
  I12 I 0.04156 0.74661 0.78542 1.00000
  Cl1 Cl 0.73657 0.20622 0.35694 1.00000
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