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InAg2

Alexandria ALEX

Alex-ID: agm005482242 · Space group: I4/mcm (#140)

Basic Information

Formula
InAg2
Alex-ID
agm005482242
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
126.55
ų
Cell a
5.5043
Å
Cell b
5.5043
Å
Cell c
5.5043
Å
α angle
105.70
°
β angle
105.70
°
γ angle
117.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InAg2
In
2.00 · 33.3%
Ag
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2140
eV/atom
Formation energy
0.1896
eV/atom
Corrected total energy
-15.8070
eV
Raw total energy
-15.8070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5620
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

In2Ag5 In

Computed at

2023-03-17 22:19:04.682283

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: agm005482242).

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 agm005482242
data_agm005482242
_cell_length_a     5.50431
_cell_length_b     5.50431
_cell_length_c     5.50431
_cell_angle_alpha  105.69937
_cell_angle_beta   105.69937
_cell_angle_gamma  117.31100
_cell_volume       126.55129
_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
  In1 In 0.25000 0.25000 0.00000 1.00000
  In2 In 0.75000 0.75000 0.00000 1.00000
  Ag1 Ag 0.84861 0.34861 0.19722 1.00000
  Ag2 Ag 0.15139 0.65139 0.80278 1.00000
  Ag3 Ag 0.34861 0.15139 0.50000 1.00000
  Ag4 Ag 0.65139 0.84861 0.50000 1.00000
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