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Na(In3Ag2)2

Alexandria ALEX

Alex-ID: agm003662013 · Space group: I-42m (#121)

Basic Information

Formula
Na(In3Ag2)2
Alex-ID
agm003662013
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
275.08
ų
Cell a
7.3331
Å
Cell b
7.3331
Å
Cell c
7.3331
Å
α angle
88.50
°
β angle
120.87
°
γ angle
120.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(In3Ag2)2
Na
1.00 · 9.1%
In
6.00 · 54.5%
Ag
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0867
eV/atom
Formation energy
0.0275
eV/atom
Corrected total energy
-29.0398
eV
Raw total energy
-29.0398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9455
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

Na(InAg)6 NaIn2Ag In

Computed at

2022-04-08 11:58:23.733271

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: agm003662013).

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 agm003662013
data_agm003662013
_cell_length_a     7.33309
_cell_length_b     7.33309
_cell_length_c     7.33309
_cell_angle_alpha  88.50385
_cell_angle_beta   120.86753
_cell_angle_gamma  120.86753
_cell_volume       275.07670
_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 1.00000 0.89108 0.53679 1.00000
  In2 In 1.00000 0.53679 0.89108 1.00000
  In3 In 0.64571 0.10892 0.10892 1.00000
  In4 In 0.50000 0.00000 0.50000 1.00000
  In5 In 0.35429 0.46321 0.46321 1.00000
  In6 In 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.00000 0.25541 0.59750 1.00000
  Ag2 Ag 0.65791 0.40250 0.40250 1.00000
  Ag3 Ag 0.00000 0.59750 0.25541 1.00000
  Ag4 Ag 0.34209 0.74459 0.74459 1.00000
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