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Ni(SbP)2

Alexandria ALEX

Alex-ID: agm005506485 · Space group: P4/nmm (#129)

Basic Information

Formula
Ni(SbP)2
Alex-ID
agm005506485
Elements
3
Sites
10
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
228.54
ų
Cell a
4.9788
Å
Cell b
4.9788
Å
Cell c
9.2196
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(SbP)2
Ni
2.00 · 20.0%
Sb
4.00 · 40.0%
P
4.00 · 40.0%

Energy & Stability

Energy above hull
0.5072
eV/atom
Formation energy
0.2821
eV/atom
Corrected total energy
-46.8758
eV
Raw total energy
-46.8758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0852
eV
DOS at Fermi level
4.9029
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1087_spg129

Decomposition

Sb NiP2

Computed at

2023-03-20 12:19:48.962230

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: agm005506485).

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 agm005506485
data_agm005506485
_cell_length_a     4.97884
_cell_length_b     4.97884
_cell_length_c     9.21958
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.54234
_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 0.50000 0.00000 0.61385 1.00000
  Ni2 Ni 0.00000 0.50000 0.38615 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Sb2 Sb 0.50000 0.50000 0.50000 1.00000
  Sb3 Sb 0.50000 0.00000 0.88375 1.00000
  Sb4 Sb 0.00000 0.50000 0.11625 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.50000 0.50000 0.00000 1.00000
  P3 P 0.50000 0.00000 0.37196 1.00000
  P4 P 0.00000 0.50000 0.62804 1.00000
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