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Pa3Nb

Alexandria ALEX

Alex-ID: agm005288497 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Pa3Nb
Alex-ID
agm005288497
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
188.48
ų
Cell a
6.2381
Å
Cell b
6.2381
Å
Cell c
5.5929
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Nb
Pa
6.00 · 75.0%
Nb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1702
eV/atom
Formation energy
0.1647
eV/atom
Corrected total energy
-75.8138
eV
Raw total energy
-75.8138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
16.0786
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

PaNb17 Pa

Computed at

2023-04-21 01:40:00.059736

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: agm005288497).

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 agm005288497
data_agm005288497
_cell_length_a     6.23809
_cell_length_b     6.23809
_cell_length_c     5.59288
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       188.48177
_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 0.17312 0.34624 0.25000 1.00000
  Pa2 Pa 0.65376 0.82688 0.25000 1.00000
  Pa3 Pa 0.17312 0.82688 0.25000 1.00000
  Pa4 Pa 0.82688 0.65376 0.75000 1.00000
  Pa5 Pa 0.34624 0.17312 0.75000 1.00000
  Pa6 Pa 0.82688 0.17312 0.75000 1.00000
  Nb1 Nb 0.33333 0.66667 0.75000 1.00000
  Nb2 Nb 0.66667 0.33333 0.25000 1.00000
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