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In(NiAg)2

Alexandria ALEX

Alex-ID: agm002936652 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
In(NiAg)2
Alex-ID
agm002936652
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
88.03
ų
Cell a
3.2958
Å
Cell b
3.2958
Å
Cell c
8.4320
Å
α angle
78.73
°
β angle
78.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(NiAg)2
Ni
2.00 · 40.0%
Ag
2.00 · 40.0%
In
1.00 · 20.0%

Energy & Stability

Energy above hull
0.4089
eV/atom
Formation energy
0.3431
eV/atom
Corrected total energy
-18.3245
eV
Raw total energy
-18.3245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
6.5324
Total magnetisation
1.0524
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Ag InNi Ni

Computed at

2023-03-26 08:40:48.945550

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: agm002936652).

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 agm002936652
data_agm002936652
_cell_length_a     3.29584
_cell_length_b     3.29584
_cell_length_c     8.43201
_cell_angle_alpha  78.72979
_cell_angle_beta   78.72979
_cell_angle_gamma  90.00000
_cell_volume       88.02535
_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
  Ni1 Ni 0.75000 0.25000 0.50000 1.00000
  Ni2 Ni 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.38266 0.38266 0.23467 1.00000
  Ag2 Ag 0.61734 0.61734 0.76533 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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