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SrNi4

Alexandria ALEX

Alex-ID: agm005408722 · Space group: I4/mmm (#139)

Basic Information

Formula
SrNi4
Alex-ID
agm005408722
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
77.50
ų
Cell a
4.7417
Å
Cell b
4.7417
Å
Cell c
4.7417
Å
α angle
102.34
°
β angle
102.34
°
γ angle
124.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNi4
Sr
1.00 · 20.0%
Ni
4.00 · 80.0%

Energy & Stability

Energy above hull
0.3757
eV/atom
Formation energy
0.3268
eV/atom
Corrected total energy
-23.1909
eV
Raw total energy
-23.1909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
5.7860
Total magnetisation
1.8271
μB

Additional Information

Prototype ID

AB4_324_spg139

Decomposition

Sr2Ni3 Ni

Computed at

2023-03-17 19:18:31.262816

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: agm005408722).

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 agm005408722
data_agm005408722
_cell_length_a     4.74172
_cell_length_b     4.74172
_cell_length_c     4.74172
_cell_angle_alpha  102.33843
_cell_angle_beta   102.33843
_cell_angle_gamma  124.93374
_cell_volume       77.50349
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.19087 0.50074 0.69161 1.00000
  Ni2 Ni 0.50074 0.80913 0.30987 1.00000
  Ni3 Ni 0.80913 0.49926 0.30839 1.00000
  Ni4 Ni 0.49926 0.19087 0.69013 1.00000
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