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NaIn3Ni2

Alexandria ALEX

Alex-ID: agm005703152 · Space group: Cmcm (#63)

Basic Information

Formula
NaIn3Ni2
Alex-ID
agm005703152
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
254.12
ų
Cell a
5.4400
Å
Cell b
7.5180
Å
Cell c
7.5180
Å
α angle
124.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaIn3Ni2
Na
2.00 · 16.7%
In
6.00 · 50.0%
Ni
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0909
eV/atom
Formation energy
-0.0585
eV/atom
Corrected total energy
-43.0935
eV
Raw total energy
-43.0935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0383
eV
DOS at Fermi level
5.8724
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2537_spg63

Decomposition

InNi NaIn

Computed at

2023-08-22 23:32:03.206384

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: agm005703152).

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 agm005703152
data_agm005703152
_cell_length_a     5.44004
_cell_length_b     7.51800
_cell_length_c     7.51800
_cell_angle_alpha  124.25972
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.12472
_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
  Na1 Na 0.25000 0.34616 0.34616 1.00000
  Na2 Na 0.75000 0.65384 0.65384 1.00000
  In1 In 0.75000 0.52347 0.11556 1.00000
  In2 In 0.75000 0.11556 0.52347 1.00000
  In3 In 0.25000 0.47653 0.88444 1.00000
  In4 In 0.75000 0.10892 0.10892 1.00000
  In5 In 0.25000 0.89108 0.89108 1.00000
  In6 In 0.25000 0.88444 0.47653 1.00000
  Ni1 Ni 0.50000 0.84063 0.15937 1.00000
  Ni2 Ni 0.00000 0.84063 0.15937 1.00000
  Ni3 Ni 0.00000 0.15937 0.84063 1.00000
  Ni4 Ni 0.50000 0.15937 0.84063 1.00000
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