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NaSr4(NiP)10

Alexandria ALEX

Alex-ID: agm021009509 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
NaSr4(NiP)10
Alex-ID
agm021009509
Elements
4
Sites
25
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
419.51
ų
Cell a
8.2651
Å
Cell b
8.2651
Å
Cell c
8.2651
Å
α angle
116.09
°
β angle
116.09
°
γ angle
96.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSr4(NiP)10
Na
1.00 · 4.0%
Sr
4.00 · 16.0%
Ni
10.00 · 40.0%
P
10.00 · 40.0%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-0.7200
eV/atom
Corrected total energy
-138.0150
eV
Raw total energy
-138.0150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10D10_1_spg87

Decomposition

Sr(NiP)2 Na(NiP)2

Computed at

2024-12-22 12:23:29

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: agm021009509).

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 agm021009509
data_agm021009509
_cell_length_a     8.26515
_cell_length_b     8.26515
_cell_length_c     8.26515
_cell_angle_alpha  116.09449
_cell_angle_beta   116.09449
_cell_angle_gamma  96.90908
_cell_volume       419.50536
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Sr1 Sr 0.60476 0.19691 0.80167 1.00000
  Sr2 Sr 0.19691 0.39524 0.59215 1.00000
  Sr3 Sr 0.80309 0.60476 0.40785 1.00000
  Sr4 Sr 0.39524 0.80309 0.19833 1.00000
  Ni1 Ni 0.55398 0.84879 0.89960 1.00000
  Ni2 Ni 0.15121 0.05081 0.70519 1.00000
  Ni3 Ni 0.75000 0.25000 0.50000 1.00000
  Ni4 Ni 0.34562 0.44602 0.29481 1.00000
  Ni5 Ni 0.94919 0.65438 0.10040 1.00000
  Ni6 Ni 0.84879 0.94919 0.29481 1.00000
  Ni7 Ni 0.44602 0.15121 0.10040 1.00000
  Ni8 Ni 0.05081 0.34562 0.89960 1.00000
  Ni9 Ni 0.65438 0.55398 0.70519 1.00000
  Ni10 Ni 0.25000 0.75000 0.50000 1.00000
  P1 P 0.74781 0.15170 0.19917 1.00000
  P2 P 0.35505 0.35505 0.00000 1.00000
  P3 P 0.95253 0.54864 0.80083 1.00000
  P4 P 0.54864 0.74781 0.59611 1.00000
  P5 P 0.15170 0.95253 0.40389 1.00000
  P6 P 0.64495 0.64495 0.00000 1.00000
  P7 P 0.25219 0.84830 0.80083 1.00000
  P8 P 0.84830 0.04747 0.59611 1.00000
  P9 P 0.45136 0.25219 0.40389 1.00000
  P10 P 0.04747 0.45136 0.19917 1.00000
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