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Na2Pr(NiP)2

Alexandria ALEX

Alex-ID: agm024152091 · Space group: R-3m (#166)

Basic Information

Formula
Na2Pr(NiP)2
Alex-ID
agm024152091
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
153.55
ų
Cell a
11.8469
Å
Cell b
11.8469
Å
Cell c
11.8469
Å
α angle
18.97
°
β angle
18.97
°
γ angle
18.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Pr(NiP)2
Na
2.00 · 28.6%
Pr
1.00 · 14.3%
Ni
2.00 · 28.6%
P
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0622
eV/atom
Formation energy
-0.6527
eV/atom
Corrected total energy
-34.3787
eV
Raw total energy
-34.3787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

Pr2Ni7P4 Na3P PrNiP Na

Computed at

2024-11-05 16:08:11.751251

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: agm024152091).

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 agm024152091
data_agm024152091
_cell_length_a     11.84688
_cell_length_b     11.84688
_cell_length_c     11.84688
_cell_angle_alpha  18.96977
_cell_angle_beta   18.96977
_cell_angle_gamma  18.96977
_cell_volume       153.54756
_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 0.11633 0.11633 0.11633 1.00000
  Na2 Na 0.88367 0.88367 0.88367 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.60647 0.60647 0.60647 1.00000
  Ni2 Ni 0.39353 0.39353 0.39353 1.00000
  P1 P 0.72600 0.72600 0.72600 1.00000
  P2 P 0.27400 0.27400 0.27400 1.00000
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