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HEAS Data Platform · Materials Science Database

NaAgSbCl5

Alexandria ALEX

Alex-ID: agm005067775 · Space group: C2/c (#15)

Basic Information

Formula
NaAgSbCl5
Alex-ID
agm005067775
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
511.74
ų
Cell a
7.3163
Å
Cell b
7.3163
Å
Cell c
11.7166
Å
α angle
109.22
°
β angle
109.22
°
γ angle
104.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAgSbCl5
Na
2.00 · 12.5%
Ag
2.00 · 12.5%
Sb
2.00 · 12.5%
Cl
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1022
eV/atom
Formation energy
-1.2709
eV/atom
Corrected total energy
-49.4583
eV
Raw total energy
-49.4583
eV

Electronic Structure

Indirect band gap
2.0060
eV
Direct band gap
2.0403
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_204_spg15

Decomposition

AgCl NaCl SbCl3

Computed at

2022-07-12 22:22:04.595152

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: agm005067775).

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 agm005067775
data_agm005067775
_cell_length_a     7.31633
_cell_length_b     7.31633
_cell_length_c     11.71659
_cell_angle_alpha  109.22461
_cell_angle_beta   109.22461
_cell_angle_gamma  104.53292
_cell_volume       511.74431
_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 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.69136 0.30864 0.25000 1.00000
  Ag2 Ag 0.30864 0.69136 0.75000 1.00000
  Sb1 Sb 0.36096 0.63904 0.25000 1.00000
  Sb2 Sb 0.63904 0.36096 0.75000 1.00000
  Cl1 Cl 0.13963 0.86037 0.25000 1.00000
  Cl2 Cl 0.86037 0.13963 0.75000 1.00000
  Cl3 Cl 0.02579 0.33358 0.21387 1.00000
  Cl4 Cl 0.97421 0.66642 0.78613 1.00000
  Cl5 Cl 0.66642 0.97421 0.28613 1.00000
  Cl6 Cl 0.33358 0.02579 0.71387 1.00000
  Cl7 Cl 0.67116 0.62239 0.43647 1.00000
  Cl8 Cl 0.32884 0.37761 0.56353 1.00000
  Cl9 Cl 0.37761 0.32884 0.06353 1.00000
  Cl10 Cl 0.62239 0.67116 0.93647 1.00000
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