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Sr(Ni3P)2

Alexandria ALEX

Alex-ID: agm005657534 · Space group: Immm (#71)

Basic Information

Formula
Sr(Ni3P)2
Alex-ID
agm005657534
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
129.91
ų
Cell a
3.6178
Å
Cell b
6.2879
Å
Cell c
6.2879
Å
α angle
77.97
°
β angle
73.24
°
γ angle
73.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Ni3P)2
Sr
1.00 · 11.1%
Ni
6.00 · 66.7%
P
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1938
eV/atom
Formation energy
-0.3101
eV/atom
Corrected total energy
-50.0032
eV
Raw total energy
-50.0032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
4.4566
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1460_spg12

Decomposition

Sr2Ni12P5 SrNiP Ni

Computed at

2023-07-09 05:19:53.866340

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: agm005657534).

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 agm005657534
data_agm005657534
_cell_length_a     3.61778
_cell_length_b     6.28786
_cell_length_c     6.28786
_cell_angle_alpha  77.96910
_cell_angle_beta   73.23991
_cell_angle_gamma  73.23991
_cell_volume       129.91243
_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
  Sr1 Sr 1.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.21223 0.12807 0.44722 1.00000
  Ni2 Ni 0.78777 0.87193 0.55278 1.00000
  Ni3 Ni 0.78777 0.55278 0.87193 1.00000
  Ni4 Ni 0.50000 0.67867 0.32133 1.00000
  Ni5 Ni 0.50000 0.32133 0.67867 1.00000
  Ni6 Ni 0.21223 0.44722 0.12807 1.00000
  P1 P 0.31890 0.68130 0.68130 1.00000
  P2 P 0.68110 0.31871 0.31871 1.00000
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