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NiAg

Alexandria ALEX

Alex-ID: agm004461007 · Space group: Pm-3n (#223)

Basic Information

Formula
NiAg
Alex-ID
agm004461007
Elements
2
Sites
12
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
338.62
ų
Cell a
6.9701
Å
Cell b
6.9701
Å
Cell c
6.9701
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiAg
Ni
6.00 · 50.0%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
1.3653
eV/atom
Formation energy
1.3653
eV/atom
Corrected total energy
-35.4270
eV
Raw total energy
-35.4270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.4288
Total magnetisation
4.7609
μB

Additional Information

Prototype ID

AB_2124_spg223

Decomposition

Ag Ni

Computed at

2022-05-30 09:56:38.860136

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: agm004461007).

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 agm004461007
data_agm004461007
_cell_length_a     6.97008
_cell_length_b     6.97008
_cell_length_c     6.97008
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       338.62053
_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 0.25000 0.50000 0.00000 1.00000
  Ni2 Ni 0.75000 0.50000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.25000 1.00000
  Ni4 Ni 0.50000 0.00000 0.75000 1.00000
  Ni5 Ni 0.00000 0.25000 0.50000 1.00000
  Ni6 Ni 0.00000 0.75000 0.50000 1.00000
  Ag1 Ag 0.25000 0.00000 0.50000 1.00000
  Ag2 Ag 0.75000 0.00000 0.50000 1.00000
  Ag3 Ag 0.00000 0.50000 0.25000 1.00000
  Ag4 Ag 0.00000 0.50000 0.75000 1.00000
  Ag5 Ag 0.50000 0.25000 0.00000 1.00000
  Ag6 Ag 0.50000 0.75000 0.00000 1.00000
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