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PaNbP3

Alexandria ALEX

Alex-ID: agm003717366 · Space group: C2/m (#12)

Basic Information

Formula
PaNbP3
Alex-ID
agm003717366
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.42
ų
Cell a
5.2311
Å
Cell b
6.9756
Å
Cell c
5.9482
Å
α angle
107.43
°
β angle
90.12
°
γ angle
111.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaNbP3
Pa
2.00 · 20.0%
Nb
2.00 · 20.0%
P
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3458
eV/atom
Formation energy
-0.6816
eV/atom
Corrected total energy
-78.4117
eV
Raw total energy
-78.4117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
8.9739
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_928_spg12

Decomposition

PaP2 NbP

Computed at

2022-04-16 15:38:18.777983

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: agm003717366).

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 agm003717366
data_agm003717366
_cell_length_a     5.23111
_cell_length_b     6.97560
_cell_length_c     5.94823
_cell_angle_alpha  107.42570
_cell_angle_beta   90.11940
_cell_angle_gamma  111.98687
_cell_volume       190.42198
_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 0.38815 0.77674 0.64639 1.00000
  Pa2 Pa 0.61185 0.22326 0.35361 1.00000
  Nb1 Nb 0.16668 0.33463 0.95556 1.00000
  Nb2 Nb 0.83332 0.66537 0.04444 1.00000
  P1 P 0.17076 0.34075 0.54867 1.00000
  P2 P 0.62468 0.24951 0.86880 1.00000
  P3 P 0.04391 0.08807 0.21435 1.00000
  P4 P 0.82924 0.65925 0.45133 1.00000
  P5 P 0.95609 0.91193 0.78565 1.00000
  P6 P 0.37532 0.75049 0.13120 1.00000
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