Navigation

HEAS Data Platform · Materials Science Database

Sr2FeNi2

Alexandria ALEX

Alex-ID: agm002977293 · Space group: P4/mbm (#127)

Basic Information

Formula
Sr2FeNi2
Alex-ID
agm002977293
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
213.68
ų
Cell a
6.7604
Å
Cell b
6.7604
Å
Cell c
4.6754
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2FeNi2
Sr
4.00 · 40.0%
Fe
2.00 · 20.0%
Ni
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3872
eV/atom
Formation energy
0.3150
eV/atom
Corrected total energy
-43.6688
eV
Raw total energy
-43.6688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8116
Total magnetisation
5.5296
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Fe SrNi

Computed at

2017-08-26 06:15:11

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: agm002977293).

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 agm002977293
data_agm002977293
_cell_length_a     6.76043
_cell_length_b     6.76043
_cell_length_c     4.67536
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       213.68020
_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 0.18193 0.68193 0.50000 1.00000
  Sr2 Sr 0.68193 0.81807 0.50000 1.00000
  Sr3 Sr 0.81807 0.31807 0.50000 1.00000
  Sr4 Sr 0.31807 0.18193 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.37356 0.87356 0.00000 1.00000
  Ni2 Ni 0.87356 0.62644 0.00000 1.00000
  Ni3 Ni 0.62644 0.12644 0.00000 1.00000
  Ni4 Ni 0.12644 0.37356 0.00000 1.00000
Get direct link