Navigation

HEAS Data Platform · Materials Science Database

Ni2Ag

Alexandria ALEX

Alex-ID: agm005477884 · Space group: I4/mcm (#140)

Basic Information

Formula
Ni2Ag
Alex-ID
agm005477884
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
87.81
ų
Cell a
4.8603
Å
Cell b
4.8603
Å
Cell c
4.8603
Å
α angle
106.89
°
β angle
106.89
°
γ angle
114.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2Ag
Ni
4.00 · 66.7%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.6625
eV/atom
Formation energy
0.6625
eV/atom
Corrected total energy
-24.8629
eV
Raw total energy
-24.8629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
15.3234
Total magnetisation
2.1269
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

Ag Ni

Computed at

2023-03-21 15:27:29.732824

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: agm005477884).

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 agm005477884
data_agm005477884
_cell_length_a     4.86025
_cell_length_b     4.86025
_cell_length_c     4.86025
_cell_angle_alpha  106.89079
_cell_angle_beta   106.89079
_cell_angle_gamma  114.76535
_cell_volume       87.80887
_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 0.36170 0.13830 0.50000 1.00000
  Ni2 Ni 0.86170 0.36170 0.22340 1.00000
  Ni3 Ni 0.13830 0.63830 0.77660 1.00000
  Ni4 Ni 0.63830 0.86170 0.50000 1.00000
  Ag1 Ag 0.25000 0.25000 0.00000 1.00000
  Ag2 Ag 0.75000 0.75000 0.00000 1.00000
Get direct link