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Ni3(SnSb)2

Alexandria ALEX

Alex-ID: agm017108366 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ni3(SnSb)2
Alex-ID
agm017108366
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.42
ų
Cell a
6.4808
Å
Cell b
6.4808
Å
Cell c
6.5079
Å
α angle
60.05
°
β angle
60.05
°
γ angle
35.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3(SnSb)2
Ni
3.00 · 42.9%
Sn
2.00 · 28.6%
Sb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-0.2153
eV/atom
Corrected total energy
-35.1094
eV
Raw total energy
-35.1094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
3.2233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_28_spg12

Decomposition

Ni2(SnSb)3 Ni2SnSb

Computed at

2024-07-22 01:16:29.492586

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: agm017108366).

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 agm017108366
data_agm017108366
_cell_length_a     6.48084
_cell_length_b     6.48084
_cell_length_c     6.50791
_cell_angle_alpha  60.04590
_cell_angle_beta   60.04590
_cell_angle_gamma  35.57993
_cell_volume       135.42006
_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 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.25181 0.25181 0.72970 1.00000
  Ni3 Ni 0.74819 0.74819 0.27030 1.00000
  Sn1 Sn 0.62937 0.62937 0.03790 1.00000
  Sn2 Sn 0.37063 0.37063 0.96210 1.00000
  Sb1 Sb 0.11701 0.11701 0.53366 1.00000
  Sb2 Sb 0.88299 0.88299 0.46634 1.00000
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