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Nd3Sm3In2Ni

Alexandria ALEX

Alex-ID: agm032134190 · Space group: P-62m (#189)

Basic Information

Formula
Nd3Sm3In2Ni
Alex-ID
agm032134190
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
264.04
ų
Cell a
8.9981
Å
Cell b
8.9981
Å
Cell c
3.7657
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sm3In2Ni
Nd
3.00 · 33.3%
Sm
3.00 · 33.3%
In
2.00 · 22.2%
Ni
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-0.2903
eV/atom
Corrected total energy
-42.4233
eV
Raw total energy
-42.4233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.3495
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

AB2C3D3_28_spg189

Decomposition

Sm11In9Ni4 Sm4InNi Sm12InNi6 Nd5SmIn2

Computed at

2025-02-02 11:35:46

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: agm032134190).

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 agm032134190
data_agm032134190
_cell_length_a     8.99809
_cell_length_b     8.99809
_cell_length_c     3.76566
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       264.04144
_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
  Nd1 Nd 0.59857 0.59857 0.00000 1.00000
  Nd2 Nd 0.40143 0.00000 0.00000 1.00000
  Nd3 Nd 0.00000 0.40143 0.00000 1.00000
  Sm1 Sm 0.00000 0.76484 0.50000 1.00000
  Sm2 Sm 0.76484 0.00000 0.50000 1.00000
  Sm3 Sm 0.23516 0.23516 0.50000 1.00000
  In1 In 0.33333 0.66667 0.50000 1.00000
  In2 In 0.66667 0.33333 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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