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Na(AgCl)4

Alexandria ALEX

Alex-ID: agm003597463 · Space group: I-42m (#121)

Basic Information

Formula
Na(AgCl)4
Alex-ID
agm003597463
Elements
3
Sites
9
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
221.04
ų
Cell a
6.7213
Å
Cell b
6.7213
Å
Cell c
6.8211
Å
α angle
119.52
°
β angle
119.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(AgCl)4
Na
1.00 · 11.1%
Ag
4.00 · 44.4%
Cl
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2507
eV/atom
Formation energy
-0.7087
eV/atom
Corrected total energy
-24.1178
eV
Raw total energy
-24.1178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6076
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_0_spg121

Decomposition

AgCl Ag NaCl

Computed at

2022-04-04 23:32:44.357079

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: agm003597463).

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 agm003597463
data_agm003597463
_cell_length_a     6.72130
_cell_length_b     6.72130
_cell_length_c     6.82109
_cell_angle_alpha  119.51721
_cell_angle_beta   119.51721
_cell_angle_gamma  90.00000
_cell_volume       221.03608
_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
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.35756 0.35756 0.71513 1.00000
  Ag4 Ag 0.64244 0.64244 0.28487 1.00000
  Cl1 Cl 0.62600 0.62600 0.69498 1.00000
  Cl2 Cl 0.37400 0.93101 0.30502 1.00000
  Cl3 Cl 0.06899 0.06899 0.69498 1.00000
  Cl4 Cl 0.93101 0.37400 0.30502 1.00000
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