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Sr3In7Ni2

Alexandria ALEX

Alex-ID: agm024761953 · Space group: C2/m (#12)

Basic Information

Formula
Sr3In7Ni2
Alex-ID
agm024761953
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.97
ų
Cell a
6.2571
Å
Cell b
6.2571
Å
Cell c
9.8940
Å
α angle
71.31
°
β angle
108.69
°
γ angle
120.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3In7Ni2
Sr
3.00 · 25.0%
In
7.00 · 58.3%
Ni
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0733
eV/atom
Formation energy
-0.2826
eV/atom
Corrected total energy
-39.4150
eV
Raw total energy
-39.4150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

InNi SrIn2 Ni

Computed at

2025-05-17 05:23:07

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: agm024761953).

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 agm024761953
data_agm024761953
_cell_length_a     6.25711
_cell_length_b     6.25711
_cell_length_c     9.89397
_cell_angle_alpha  71.31044
_cell_angle_beta   108.68956
_cell_angle_gamma  120.23588
_cell_volume       310.97148
_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 0.50000 1.00000
  Sr2 Sr 0.85606 0.14394 0.06813 1.00000
  Sr3 Sr 0.14394 0.85606 0.93187 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.42766 0.06673 0.28783 1.00000
  In3 In 0.93327 0.57234 0.28783 1.00000
  In4 In 0.42295 0.57705 0.28076 1.00000
  In5 In 0.57234 0.93327 0.71217 1.00000
  In6 In 0.57705 0.42295 0.71924 1.00000
  In7 In 0.06673 0.42766 0.71217 1.00000
  Ni1 Ni 0.65806 0.34194 0.49294 1.00000
  Ni2 Ni 0.34194 0.65806 0.50706 1.00000
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