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Na2AgCl5

Alexandria ALEX

Alex-ID: agm003474091 · Space group: Cmcm (#63)

Basic Information

Formula
Na2AgCl5
Alex-ID
agm003474091
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
446.53
ų
Cell a
5.6058
Å
Cell b
7.1477
Å
Cell c
12.1143
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2AgCl5
Na
4.00 · 25.0%
Ag
2.00 · 12.5%
Cl
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0515
eV/atom
Formation energy
-1.3462
eV/atom
Corrected total energy
-45.0559
eV
Raw total energy
-45.0559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
8.4762
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C5_412_spg63

Decomposition

NaAgCl6 AgCl2 NaCl

Computed at

2022-02-21 04:45:18.848479

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: agm003474091).

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 agm003474091
data_agm003474091
_cell_length_a     5.60579
_cell_length_b     7.14773
_cell_length_c     12.11432
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.08761
_cell_volume       446.52697
_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 0.82914 0.65828 0.41923 1.00000
  Na2 Na 0.82914 0.65828 0.08077 1.00000
  Na3 Na 0.17086 0.34172 0.58077 1.00000
  Na4 Na 0.17086 0.34172 0.91923 1.00000
  Ag1 Ag 0.82329 0.64658 0.75000 1.00000
  Ag2 Ag 0.17671 0.35342 0.25000 1.00000
  Cl1 Cl 0.95157 0.90313 0.89252 1.00000
  Cl2 Cl 0.95157 0.90313 0.60748 1.00000
  Cl3 Cl 0.30780 0.61561 0.39532 1.00000
  Cl4 Cl 0.30780 0.61561 0.10468 1.00000
  Cl5 Cl 0.69045 0.38090 0.25000 1.00000
  Cl6 Cl 0.30955 0.61910 0.75000 1.00000
  Cl7 Cl 0.69220 0.38439 0.60468 1.00000
  Cl8 Cl 0.69220 0.38439 0.89532 1.00000
  Cl9 Cl 0.04843 0.09687 0.10748 1.00000
  Cl10 Cl 0.04843 0.09687 0.39252 1.00000
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