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HEAS Data Platform · Materials Science Database

Sr(InNi)3

Alexandria ALEX

Alex-ID: agm005403294 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Sr(InNi)3
Alex-ID
agm005403294
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
349.88
ų
Cell a
7.0465
Å
Cell b
7.0465
Å
Cell c
7.0465
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(InNi)3
Sr
2.00 · 14.3%
Ni
6.00 · 42.9%
In
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3920
eV/atom
Formation energy
0.1573
eV/atom
Corrected total energy
-52.4979
eV
Raw total energy
-52.4979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1724
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

InNi SrIn2 Ni

Computed at

2022-10-05 18:54:47

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: agm005403294).

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 agm005403294
data_agm005403294
_cell_length_a     7.04649
_cell_length_b     7.04649
_cell_length_c     7.04649
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       349.87913
_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 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.25000 0.50000 1.00000
  Ni2 Ni 0.00000 0.75000 0.50000 1.00000
  Ni3 Ni 0.50000 0.00000 0.75000 1.00000
  Ni4 Ni 0.75000 0.50000 0.00000 1.00000
  Ni5 Ni 0.50000 0.00000 0.25000 1.00000
  Ni6 Ni 0.25000 0.50000 0.00000 1.00000
  In1 In 0.25000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.50000 0.25000 1.00000
  In3 In 0.50000 0.75000 0.00000 1.00000
  In4 In 0.75000 0.00000 0.50000 1.00000
  In5 In 0.00000 0.50000 0.75000 1.00000
  In6 In 0.50000 0.25000 0.00000 1.00000
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