Navigation

HEAS Data Platform · Materials Science Database

Sr2InNi2

Alexandria ALEX

Alex-ID: agm002937331 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2InNi2
Alex-ID
agm002937331
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
124.35
ų
Cell a
3.5115
Å
Cell b
3.5115
Å
Cell c
10.3860
Å
α angle
80.27
°
β angle
80.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2InNi2
Sr
2.00 · 40.0%
Ni
2.00 · 40.0%
In
1.00 · 20.0%

Energy & Stability

Energy above hull
0.2653
eV/atom
Formation energy
0.0485
eV/atom
Corrected total energy
-17.4740
eV
Raw total energy
-17.4740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9833
Total magnetisation
0.3534
μB

Additional Information

Prototype ID

AB2C2_168_spg139

Decomposition

SrIn Sr2Ni3 Ni

Computed at

2017-06-20 08:43:13

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: agm002937331).

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 agm002937331
data_agm002937331
_cell_length_a     3.51152
_cell_length_b     3.51152
_cell_length_c     10.38599
_cell_angle_alpha  80.26737
_cell_angle_beta   80.26737
_cell_angle_gamma  90.00000
_cell_volume       124.35323
_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 0.37373 0.37373 0.25254 1.00000
  Sr2 Sr 0.62627 0.62627 0.74746 1.00000
  Ni1 Ni 0.75000 0.25000 0.50000 1.00000
  Ni2 Ni 0.25000 0.75000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
Get direct link