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NaNi3P2

Alexandria ALEX

Alex-ID: agm005808409 · Space group: C2/m (#12)

Basic Information

Formula
NaNi3P2
Alex-ID
agm005808409
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
237.64
ų
Cell a
3.6308
Å
Cell b
7.7270
Å
Cell c
9.0858
Å
α angle
105.97
°
β angle
90.00
°
γ angle
103.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNi3P2
Na
3.00 · 16.7%
Ni
9.00 · 50.0%
P
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
-0.4776
eV/atom
Corrected total energy
-97.0680
eV
Raw total energy
-97.0680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2344
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_326_spg12

Decomposition

Na2Ni12P7 Na(NiP)2 Na3P

Computed at

2023-08-22 23:35:44.083194

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: agm005808409).

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 agm005808409
data_agm005808409
_cell_length_a     3.63081
_cell_length_b     7.72696
_cell_length_c     9.08578
_cell_angle_alpha  105.96972
_cell_angle_beta   90.00000
_cell_angle_gamma  103.58836
_cell_volume       237.63527
_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 0.15744 0.31488 0.70280 1.00000
  Na2 Na 0.84256 0.68512 0.29720 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.04337 0.08674 0.33042 1.00000
  Ni2 Ni 0.95663 0.91326 0.66958 1.00000
  Ni3 Ni 0.21761 0.43521 0.39580 1.00000
  Ni4 Ni 0.78239 0.56479 0.60420 1.00000
  Ni5 Ni 0.62551 0.25102 0.20676 1.00000
  Ni6 Ni 0.37449 0.74898 0.79324 1.00000
  Ni7 Ni 0.50000 0.00000 0.50000 1.00000
  Ni8 Ni 0.32001 0.64001 0.03287 1.00000
  Ni9 Ni 0.67999 0.35999 0.96713 1.00000
  P1 P 0.19789 0.39578 0.13268 1.00000
  P2 P 0.80211 0.60422 0.86732 1.00000
  P3 P 0.46332 0.92664 0.22278 1.00000
  P4 P 0.53668 0.07336 0.77722 1.00000
  P5 P 0.36136 0.72272 0.54447 1.00000
  P6 P 0.63864 0.27728 0.45553 1.00000
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