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InAg2

Alexandria ALEX

Alex-ID: agm005459474 · Space group: Imma (#74)

Basic Information

Formula
InAg2
Alex-ID
agm005459474
Elements
2
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
129.47
ų
Cell a
10.0528
Å
Cell b
10.0528
Å
Cell c
10.0528
Å
α angle
163.21
°
β angle
153.80
°
γ angle
31.28
°

Composition

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

Energy & Stability

Energy above hull
0.1388
eV/atom
Formation energy
0.1143
eV/atom
Corrected total energy
-16.2586
eV
Raw total energy
-16.2586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_59_spg74

Decomposition

In2Ag5 In

Computed at

2023-03-17 22:28:35.024519

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: agm005459474).

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 agm005459474
data_agm005459474
_cell_length_a     10.05277
_cell_length_b     10.05277
_cell_length_c     10.05277
_cell_angle_alpha  163.20979
_cell_angle_beta   153.80417
_cell_angle_gamma  31.27788
_cell_volume       129.47119
_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 0.13260 0.38260 0.75000 1.00000
  In2 In 0.86740 0.61740 0.25000 1.00000
  Ag1 Ag 0.70875 0.95875 0.75000 1.00000
  Ag2 Ag 0.29125 0.04125 0.25000 1.00000
  Ag3 Ag 0.56204 0.81204 0.75000 1.00000
  Ag4 Ag 0.43796 0.18796 0.25000 1.00000
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