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PaNbNi6

Alexandria ALEX

Alex-ID: agm069935403 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
PaNbNi6
Alex-ID
agm069935403
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
107.48
ų
Cell a
5.2421
Å
Cell b
5.2421
Å
Cell c
4.5165
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaNbNi6
Pa
1.00 · 12.5%
Nb
1.00 · 12.5%
Ni
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.3641
eV/atom
Corrected total energy
-57.1844
eV
Raw total energy
-57.1844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

Nb7Ni6 Pa2Ni7 NbNi3

Computed at

2024-11-10 11:32:32.267666

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: agm069935403).

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 agm069935403
data_agm069935403
_cell_length_a     5.24212
_cell_length_b     5.24212
_cell_length_c     4.51651
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       107.48477
_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
  Pa1 Pa 0.66667 0.33333 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.49077 0.50923 0.50000 1.00000
  Ni2 Ni 0.49077 0.98155 0.50000 1.00000
  Ni3 Ni 0.01845 0.50923 0.50000 1.00000
  Ni4 Ni 0.16771 0.83229 0.00000 1.00000
  Ni5 Ni 0.16771 0.33542 0.00000 1.00000
  Ni6 Ni 0.66458 0.83229 0.00000 1.00000
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