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Ni4SnB

Alexandria ALEX

Alex-ID: agm005890525 · Space group: C2/c (#15)

Basic Information

Formula
Ni4SnB
Alex-ID
agm005890525
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
142.20
ų
Cell a
4.3071
Å
Cell b
6.0970
Å
Cell c
6.0969
Å
α angle
110.91
°
β angle
100.12
°
γ angle
100.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni4SnB
Ni
8.00 · 66.7%
Sn
2.00 · 16.7%
B
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1091
eV/atom
Formation energy
-0.1674
eV/atom
Corrected total energy
-69.6402
eV
Raw total energy
-69.6402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0330
eV
DOS at Fermi level
5.4551
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Ni6Sn5 Ni21(SnB3)2 Ni2B

Computed at

2023-07-27 05:30:10.328890

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: agm005890525).

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 agm005890525
data_agm005890525
_cell_length_a     4.30710
_cell_length_b     6.09698
_cell_length_c     6.09687
_cell_angle_alpha  110.91118
_cell_angle_beta   100.12238
_cell_angle_gamma  100.12240
_cell_volume       142.19538
_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 0.86287 0.66195 0.82232 1.00000
  Ni2 Ni 0.06542 0.94685 0.27143 1.00000
  Ni3 Ni 0.63713 0.17768 0.33805 1.00000
  Ni4 Ni 0.43459 0.72859 0.05316 1.00000
  Ni5 Ni 0.56541 0.27141 0.94684 1.00000
  Ni6 Ni 0.36287 0.82232 0.66195 1.00000
  Ni7 Ni 0.93458 0.05315 0.72857 1.00000
  Ni8 Ni 0.13713 0.33805 0.17768 1.00000
  Sn1 Sn 0.75000 0.62607 0.37392 1.00000
  Sn2 Sn 0.25000 0.37393 0.62608 1.00000
  B1 B 0.24998 0.00293 0.99707 1.00000
  B2 B 0.75002 0.99707 0.00293 1.00000
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