Navigation

HEAS Data Platform · Materials Science Database

U2PaN6

Alexandria ALEX

Alex-ID: agm005656693 · Space group: C2/m (#12)

Basic Information

Formula
U2PaN6
Alex-ID
agm005656693
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.71
ų
Cell a
4.0969
Å
Cell b
6.1111
Å
Cell c
6.4293
Å
α angle
70.04
°
β angle
71.42
°
γ angle
70.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2PaN6
U
2.00 · 22.2%
Pa
1.00 · 11.1%
N
6.00 · 66.7%

Energy & Stability

Energy above hull
0.3055
eV/atom
Formation energy
-1.3698
eV/atom
Corrected total energy
-92.1183
eV
Raw total energy
-92.1183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_992_spg12

Decomposition

U(PaN2)6 UN2 N2

Computed at

2023-07-08 23:36:50.470250

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: agm005656693).

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 agm005656693
data_agm005656693
_cell_length_a     4.09689
_cell_length_b     6.11113
_cell_length_c     6.42931
_cell_angle_alpha  70.04128
_cell_angle_beta   71.42153
_cell_angle_gamma  70.41454
_cell_volume       138.70555
_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
  U1 U 0.17985 0.75991 0.88036 1.00000
  U2 U 0.82013 0.24010 0.11964 1.00000
  Pa1 Pa 0.00001 0.49999 0.49999 1.00000
  N1 N 0.75341 0.61936 0.87380 1.00000
  N2 N 0.24658 0.38063 0.12622 1.00000
  N3 N 0.98404 0.83737 0.19459 1.00000
  N4 N 0.36967 0.67768 0.58293 1.00000
  N5 N 0.01603 0.16263 0.80539 1.00000
  N6 N 0.63029 0.32234 0.41707 1.00000
Get direct link