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NiSnSb3

Alexandria ALEX

Alex-ID: agm005901552 · Space group: P-1 (#2)

Basic Information

Formula
NiSnSb3
Alex-ID
agm005901552
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
249.10
ų
Cell a
5.3714
Å
Cell b
5.2697
Å
Cell c
9.3403
Å
α angle
97.43
°
β angle
80.76
°
γ angle
75.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiSnSb3
Ni
2.00 · 20.0%
Sn
2.00 · 20.0%
Sb
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1405
eV/atom
Formation energy
0.0148
eV/atom
Corrected total energy
-44.1593
eV
Raw total energy
-44.1593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0294
eV
DOS at Fermi level
4.9088
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8493_spg2

Decomposition

Sn4Sb3 NiSb2 Sb

Computed at

2023-07-05 00:53:29.071737

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: agm005901552).

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 agm005901552
data_agm005901552
_cell_length_a     5.37142
_cell_length_b     5.26975
_cell_length_c     9.34027
_cell_angle_alpha  97.43173
_cell_angle_beta   80.76316
_cell_angle_gamma  75.85930
_cell_volume       249.09531
_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 0.30877 0.70928 0.20840 1.00000
  Ni2 Ni 0.69123 0.29072 0.79160 1.00000
  Sn1 Sn 0.16686 0.25361 0.24078 1.00000
  Sn2 Sn 0.83314 0.74639 0.75922 1.00000
  Sb1 Sb 0.72731 0.29607 0.51186 1.00000
  Sb2 Sb 0.27269 0.70393 0.48814 1.00000
  Sb3 Sb 0.71568 0.30167 0.06770 1.00000
  Sb4 Sb 0.28432 0.69833 0.93230 1.00000
  Sb5 Sb 0.74666 0.85118 0.25145 1.00000
  Sb6 Sb 0.25334 0.14882 0.74855 1.00000
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