Navigation

HEAS Data Platform · Materials Science Database

Pa2Nb2N7

Alexandria ALEX

Alex-ID: agm005572091 · Space group: Cmmm (#65)

Basic Information

Formula
Pa2Nb2N7
Alex-ID
agm005572091
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
140.72
ų
Cell a
5.1491
Å
Cell b
5.2309
Å
Cell c
5.2309
Å
α angle
92.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Nb2N7
Pa
2.00 · 18.2%
Nb
2.00 · 18.2%
N
7.00 · 63.6%

Energy & Stability

Energy above hull
0.2909
eV/atom
Formation energy
-1.1497
eV/atom
Corrected total energy
-107.4508
eV
Raw total energy
-107.4508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.5013
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

A2B2C7_353_spg65

Decomposition

Nb5N6 Pa7N12 N2

Computed at

2023-06-04 20:29:55.073202

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: agm005572091).

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 agm005572091
data_agm005572091
_cell_length_a     5.14913
_cell_length_b     5.23085
_cell_length_c     5.23085
_cell_angle_alpha  92.77135
_cell_angle_beta   89.99958
_cell_angle_gamma  90.00041
_cell_volume       140.72481
_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 0.50000 0.74741 0.74741 1.00000
  Pa2 Pa 0.50000 0.25259 0.25259 1.00000
  Nb1 Nb 0.00001 0.72387 0.27613 1.00000
  Nb2 Nb 0.99999 0.27613 0.72387 1.00000
  N1 N 0.74946 0.00001 0.50001 1.00000
  N2 N 0.25054 0.50001 0.00001 1.00000
  N3 N 0.25054 0.99999 0.49999 1.00000
  N4 N 0.74946 0.49999 0.99999 1.00000
  N5 N 0.00000 0.00000 0.00000 1.00000
  N6 N 0.24550 0.49999 0.50001 1.00000
  N7 N 0.75450 0.50001 0.49999 1.00000
Get direct link