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Ni14SnIr

Alexandria ALEX

Alex-ID: agm005809986 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Ni14SnIr
Alex-ID
agm005809986
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
188.69
ų
Cell a
5.1129
Å
Cell b
5.1129
Å
Cell c
8.2924
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni14SnIr
Ni
14.00 · 87.5%
Sn
1.00 · 6.3%
Ir
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0781
eV/atom
Formation energy
0.0286
eV/atom
Corrected total energy
-93.3802
eV
Raw total energy
-93.3802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
27.7986
Total magnetisation
8.0867
μB

Additional Information

Prototype ID

ABC14_20_spg38

Decomposition

Ni3Sn Ni NiIr

Computed at

2023-07-19 00:54:34.029205

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: agm005809986).

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 agm005809986
data_agm005809986
_cell_length_a     5.11289
_cell_length_b     5.11289
_cell_length_c     8.29242
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.49366
_cell_volume       188.68560
_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
  Ni1 Ni 0.20696 0.79304 0.00000 1.00000
  Ni2 Ni 0.70772 0.29228 0.00000 1.00000
  Ni3 Ni 0.04179 0.45657 0.50000 1.00000
  Ni4 Ni 0.20647 0.29306 0.00000 1.00000
  Ni5 Ni 0.54343 0.95821 0.50000 1.00000
  Ni6 Ni 0.70694 0.79353 0.00000 1.00000
  Ni7 Ni 0.37342 0.11912 0.76096 1.00000
  Ni8 Ni 0.37342 0.11912 0.23904 1.00000
  Ni9 Ni 0.88088 0.62658 0.76096 1.00000
  Ni10 Ni 0.88088 0.62658 0.23904 1.00000
  Ni11 Ni 0.37210 0.62790 0.76019 1.00000
  Ni12 Ni 0.37210 0.62790 0.23981 1.00000
  Ni13 Ni 0.87472 0.12528 0.75463 1.00000
  Ni14 Ni 0.87472 0.12528 0.24537 1.00000
  Sn1 Sn 0.54201 0.45799 0.50000 1.00000
  Ir1 Ir 0.04242 0.95758 0.50000 1.00000
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