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SmIn3Ni2

Alexandria ALEX

Alex-ID: agm014353909 · Space group: Immm (#71)

Basic Information

Formula
SmIn3Ni2
Alex-ID
agm014353909
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
245.85
ų
Cell a
8.4671
Å
Cell b
8.4671
Å
Cell c
8.6026
Å
α angle
59.44
°
β angle
120.56
°
γ angle
152.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmIn3Ni2
Sm
2.00 · 16.7%
In
6.00 · 50.0%
Ni
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0703
eV/atom
Formation energy
-0.2734
eV/atom
Corrected total energy
-52.4807
eV
Raw total energy
-52.4807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
6.3469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_851_spg12

Decomposition

Sm(In3Ni2)2 SmInNi4 SmIn3

Computed at

2025-04-14 05:18:10

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: agm014353909).

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 agm014353909
data_agm014353909
_cell_length_a     8.46715
_cell_length_b     8.46715
_cell_length_c     8.60255
_cell_angle_alpha  59.43608
_cell_angle_beta   120.56392
_cell_angle_gamma  152.09499
_cell_volume       245.84586
_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
  Sm1 Sm 0.12693 0.87307 0.12715 1.00000
  Sm2 Sm 0.87307 0.12693 0.87285 1.00000
  In1 In 0.66914 0.33086 0.86935 1.00000
  In2 In 0.00012 0.99988 0.66363 1.00000
  In3 In 0.33104 0.66896 0.53071 1.00000
  In4 In 0.66896 0.33104 0.46929 1.00000
  In5 In 0.99988 0.00012 0.33637 1.00000
  In6 In 0.33086 0.66914 0.13065 1.00000
  Ni1 Ni 0.50010 0.49990 0.85882 1.00000
  Ni2 Ni 0.49990 0.50010 0.14118 1.00000
  Ni3 Ni 0.19956 0.80044 0.69987 1.00000
  Ni4 Ni 0.80044 0.19956 0.30013 1.00000
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