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Ni4SnP

Alexandria ALEX

Alex-ID: agm005890585 · Space group: C2/c (#15)

Basic Information

Formula
Ni4SnP
Alex-ID
agm005890585
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
156.44
ų
Cell a
5.0254
Å
Cell b
5.8501
Å
Cell c
5.8501
Å
α angle
110.31
°
β angle
97.99
°
γ angle
97.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni4SnP
Ni
8.00 · 66.7%
Sn
2.00 · 16.7%
P
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2127
eV/atom
Formation energy
-0.1810
eV/atom
Corrected total energy
-67.2688
eV
Raw total energy
-67.2688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
7.8120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Ni10Sn5P3 Ni10SnP3 Ni6Sn5

Computed at

2023-07-31 03:03:44.471104

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: agm005890585).

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 agm005890585
data_agm005890585
_cell_length_a     5.02536
_cell_length_b     5.85011
_cell_length_c     5.85011
_cell_angle_alpha  110.31397
_cell_angle_beta   97.99048
_cell_angle_gamma  97.99048
_cell_volume       156.44325
_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 0.85401 0.60837 0.83393 1.00000
  Ni2 Ni 0.09016 0.95068 0.28628 1.00000
  Ni3 Ni 0.64599 0.16607 0.39163 1.00000
  Ni4 Ni 0.40984 0.71372 0.04932 1.00000
  Ni5 Ni 0.59016 0.28628 0.95068 1.00000
  Ni6 Ni 0.35401 0.83393 0.60837 1.00000
  Ni7 Ni 0.90984 0.04932 0.71372 1.00000
  Ni8 Ni 0.14599 0.39163 0.16607 1.00000
  Sn1 Sn 0.75000 0.62132 0.37868 1.00000
  Sn2 Sn 0.25000 0.37868 0.62132 1.00000
  P1 P 0.25000 0.02037 0.97963 1.00000
  P2 P 0.75000 0.97963 0.02037 1.00000
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