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Na5In5Ag2

Alexandria ALEX

Alex-ID: agm005653431 · Space group: C2/m (#12)

Basic Information

Formula
Na5In5Ag2
Alex-ID
agm005653431
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.90
ų
Cell a
4.8875
Å
Cell b
9.7377
Å
Cell c
7.0373
Å
α angle
72.06
°
β angle
69.68
°
γ angle
75.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5In5Ag2
Na
5.00 · 41.7%
In
5.00 · 41.7%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0545
eV/atom
Formation energy
-0.0703
eV/atom
Corrected total energy
-26.9893
eV
Raw total energy
-26.9893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0242
eV
DOS at Fermi level
4.4081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_47_spg12

Decomposition

Na3In2Ag NaIn2 NaIn2Ag

Computed at

2023-06-19 03:57:44.801159

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: agm005653431).

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 agm005653431
data_agm005653431
_cell_length_a     4.88747
_cell_length_b     9.73767
_cell_length_c     7.03732
_cell_angle_alpha  72.06481
_cell_angle_beta   69.68066
_cell_angle_gamma  75.46589
_cell_volume       294.90063
_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 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.40839 0.26299 0.92023 1.00000
  Na3 Na 0.33506 0.99228 0.33761 1.00000
  Na4 Na 0.66494 0.00772 0.66239 1.00000
  Na5 Na 0.59161 0.73701 0.07977 1.00000
  In1 In 0.91770 0.72480 0.43980 1.00000
  In2 In 0.25253 0.72910 0.76583 1.00000
  In3 In 0.74747 0.27090 0.23417 1.00000
  In4 In 0.08230 0.27520 0.56020 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.83182 0.49352 0.84284 1.00000
  Ag2 Ag 0.16818 0.50648 0.15716 1.00000
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