Sr(Ni5P2)2

Alexandria ALEX

Alex-ID: agm012884773 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Sr(Ni5P2)2

Alex-ID

agm012884773

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

377.64

Å³

Cell a

11.2953

Cell b

11.2953

Cell c

9.3383

α angle

86.32

β angle

86.32

γ angle

18.52

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr(Ni5P2)2

2.00 · 6.7%

20.00 · 66.7%

8.00 · 26.7%

Energy & Stability

Energy above hull

0.0009

eV/atom

Formation energy

-0.5424

eV/atom

Corrected total energy

-178.6072

Raw total energy

-178.6072

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0290

DOS at Fermi level

20.4914

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C10_1_spg12

Decomposition

SrNi5P3 Sr2Ni12P5 Ni3P

Computed at

2024-11-02 22:37:23.818602

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: agm012884773).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm012884773
data_agm012884773
_cell_length_a     11.29527
_cell_length_b     11.29527
_cell_length_c     9.33834
_cell_angle_alpha  86.31942
_cell_angle_beta   86.31942
_cell_angle_gamma  18.52019
_cell_volume       377.63771
_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 0.85782 0.85782 0.28062 1.00000
  Sr2 Sr 0.14218 0.14218 0.71938 1.00000
  Ni1 Ni 0.84791 0.84791 0.66065 1.00000
  Ni2 Ni 0.04891 0.04891 0.43107 1.00000
  Ni3 Ni 0.72035 0.72035 0.92454 1.00000
  Ni4 Ni 0.95109 0.95109 0.56893 1.00000
  Ni5 Ni 0.71654 0.71654 0.19821 1.00000
  Ni6 Ni 0.83352 0.83352 0.93787 1.00000
  Ni7 Ni 0.27965 0.27965 0.07546 1.00000
  Ni8 Ni 0.42285 0.42285 0.76933 1.00000
  Ni9 Ni 0.46912 0.46912 0.38502 1.00000
  Ni10 Ni 0.05452 0.05452 0.05004 1.00000
  Ni11 Ni 0.28859 0.28859 0.52900 1.00000
  Ni12 Ni 0.15209 0.15209 0.33935 1.00000
  Ni13 Ni 0.16648 0.16648 0.06213 1.00000
  Ni14 Ni 0.28346 0.28346 0.80179 1.00000
  Ni15 Ni 0.53264 0.53264 0.87937 1.00000
  Ni16 Ni 0.53088 0.53088 0.61498 1.00000
  Ni17 Ni 0.57715 0.57715 0.23067 1.00000
  Ni18 Ni 0.46736 0.46736 0.12063 1.00000
  Ni19 Ni 0.94548 0.94548 0.94996 1.00000
  Ni20 Ni 0.71141 0.71141 0.47100 1.00000
  P1 P 0.38967 0.38967 0.54523 1.00000
  P2 P 0.38212 0.38212 0.00048 1.00000
  P3 P 0.24886 0.24886 0.31475 1.00000
  P4 P 0.61788 0.61788 0.99952 1.00000
  P5 P 0.61033 0.61033 0.45477 1.00000
  P6 P 0.00583 0.00583 0.75554 1.00000
  P7 P 0.75114 0.75114 0.68525 1.00000
  P8 P 0.99417 0.99417 0.24446 1.00000

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