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Sr2NiAg2

Alexandria ALEX

Alex-ID: agm005406899 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2NiAg2
Alex-ID
agm005406899
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
135.45
ų
Cell a
9.5060
Å
Cell b
9.5060
Å
Cell c
9.5060
Å
α angle
156.59
°
β angle
156.59
°
γ angle
33.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2NiAg2
Sr
2.00 · 40.0%
Ni
1.00 · 20.0%
Ag
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2925
eV/atom
Formation energy
0.0433
eV/atom
Corrected total energy
-14.6487
eV
Raw total energy
-14.6487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0937
eV
DOS at Fermi level
2.7313
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Ni SrAg

Computed at

2023-03-17 19:04:10.485373

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: agm005406899).

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 agm005406899
data_agm005406899
_cell_length_a     9.50601
_cell_length_b     9.50601
_cell_length_c     9.50601
_cell_angle_alpha  156.59194
_cell_angle_beta   156.59194
_cell_angle_gamma  33.34275
_cell_volume       135.45087
_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
  Sr1 Sr 0.59742 0.59742 0.00000 1.00000
  Sr2 Sr 0.40258 0.40258 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.25000 0.75000 0.50000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
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