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Na3AsCl6

Alexandria ALEX

Alex-ID: agm005507966 · Space group: Fm-3m (#225)

Basic Information

Formula
Na3AsCl6
Alex-ID
agm005507966
Elements
3
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
277.79
ų
Cell a
7.3239
Å
Cell b
7.3239
Å
Cell c
7.3239
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3AsCl6
Na
3.00 · 30.0%
As
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1662
eV/atom
Formation energy
-1.5612
eV/atom
Corrected total energy
-31.7413
eV
Raw total energy
-31.7413
eV

Electronic Structure

Indirect band gap
3.1604
eV
Direct band gap
3.3916
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_817_spg139

Decomposition

AsCl3 NaCl

Computed at

2023-03-20 11:19:30.473944

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: agm005507966).

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 agm005507966
data_agm005507966
_cell_length_a     7.32395
_cell_length_b     7.32395
_cell_length_c     7.32395
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       277.79247
_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 0.75000 0.75000 0.75000 1.00000
  Na2 Na 0.25000 0.25000 0.25000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.24041 0.75959 0.24041 1.00000
  Cl2 Cl 0.75959 0.24041 0.24041 1.00000
  Cl3 Cl 0.75959 0.24041 0.75959 1.00000
  Cl4 Cl 0.24041 0.24041 0.75959 1.00000
  Cl5 Cl 0.75959 0.75959 0.24041 1.00000
  Cl6 Cl 0.24041 0.75959 0.75959 1.00000
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