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NaIn2AgCl8

Alexandria ALEX

Alex-ID: agm004890774 · Space group: I-4m2 (#119)

Basic Information

Formula
NaIn2AgCl8
Alex-ID
agm004890774
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
361.49
ų
Cell a
7.7865
Å
Cell b
7.7865
Å
Cell c
7.7865
Å
α angle
107.13
°
β angle
107.13
°
γ angle
114.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaIn2AgCl8
Na
1.00 · 8.3%
In
2.00 · 16.7%
Ag
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0744
eV/atom
Formation energy
-1.4309
eV/atom
Corrected total energy
-36.9116
eV
Raw total energy
-36.9116
eV

Electronic Structure

Indirect band gap
2.2856
eV
Direct band gap
2.7009
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_243_spg82

Decomposition

Na3InCl6 InCl3 AgCl

Computed at

2023-01-01 22:23:13.470205

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: agm004890774).

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 agm004890774
data_agm004890774
_cell_length_a     7.78649
_cell_length_b     7.78649
_cell_length_c     7.78649
_cell_angle_alpha  107.12556
_cell_angle_beta   107.12556
_cell_angle_gamma  114.27185
_cell_volume       361.48528
_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
  In1 In 0.75000 0.25000 0.50000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.25000 0.75000 0.50000 1.00000
  Cl1 Cl 0.36994 0.06562 0.30432 1.00000
  Cl2 Cl 0.31753 0.51701 0.19948 1.00000
  Cl3 Cl 0.31753 0.11804 0.80052 1.00000
  Cl4 Cl 0.76129 0.06562 0.69568 1.00000
  Cl5 Cl 0.88196 0.68247 0.19948 1.00000
  Cl6 Cl 0.93438 0.23871 0.30432 1.00000
  Cl7 Cl 0.93438 0.63006 0.69568 1.00000
  Cl8 Cl 0.48299 0.68247 0.80052 1.00000
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