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HEAS Data Platform · Materials Science Database

NiAg8

Alexandria ALEX

Alex-ID: agm005504955 · Space group: I4/mmm (#139)

Basic Information

Formula
NiAg8
Alex-ID
agm005504955
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
154.71
ų
Cell a
6.4809
Å
Cell b
6.4809
Å
Cell c
6.4809
Å
α angle
95.72
°
β angle
95.72
°
γ angle
143.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiAg8
Ni
1.00 · 11.1%
Ag
8.00 · 88.9%

Energy & Stability

Energy above hull
0.0999
eV/atom
Formation energy
0.0999
eV/atom
Corrected total energy
-27.6950
eV
Raw total energy
-27.6950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0878
eV
DOS at Fermi level
2.8122
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

Ag Ni

Computed at

2023-03-19 14:09:16.000111

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: agm005504955).

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 agm005504955
data_agm005504955
_cell_length_a     6.48095
_cell_length_b     6.48095
_cell_length_c     6.48095
_cell_angle_alpha  95.71671
_cell_angle_beta   95.71671
_cell_angle_gamma  143.20467
_cell_volume       154.71312
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.32822 0.00000 0.32822 1.00000
  Ag2 Ag 0.67178 0.00000 0.67178 1.00000
  Ag3 Ag 0.00000 0.67178 0.67178 1.00000
  Ag4 Ag 0.33791 0.66209 0.00000 1.00000
  Ag5 Ag 0.66209 0.66209 0.32419 1.00000
  Ag6 Ag 0.00000 0.32822 0.32822 1.00000
  Ag7 Ag 0.33791 0.33791 0.67581 1.00000
  Ag8 Ag 0.66209 0.33791 0.00000 1.00000
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