Navigation

HEAS Data Platform · Materials Science Database

U3(PaN2)2

Alexandria ALEX

Alex-ID: agm005690712 · Space group: C2/m (#12)

Basic Information

Formula
U3(PaN2)2
Alex-ID
agm005690712
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.80
ų
Cell a
3.3890
Å
Cell b
6.0249
Å
Cell c
7.6641
Å
α angle
76.15
°
β angle
77.23
°
γ angle
73.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3(PaN2)2
U
3.00 · 33.3%
Pa
2.00 · 22.2%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1817
eV/atom
Formation energy
-1.2948
eV/atom
Corrected total energy
-96.3250
eV
Raw total energy
-96.3250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
17.5890
Total magnetisation
4.5536
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

PaN U UN

Computed at

2023-06-27 19:37:40.900475

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: agm005690712).

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 agm005690712
data_agm005690712
_cell_length_a     3.38897
_cell_length_b     6.02492
_cell_length_c     7.66405
_cell_angle_alpha  76.14928
_cell_angle_beta   77.22664
_cell_angle_gamma  73.66542
_cell_volume       143.80467
_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 0.00000 0.00000 0.00000 1.00000
  U2 U 0.19709 0.40439 0.20144 1.00000
  U3 U 0.80291 0.59561 0.79856 1.00000
  Pa1 Pa 0.59944 0.19842 0.60270 1.00000
  Pa2 Pa 0.40056 0.80158 0.39730 1.00000
  N1 N 0.80072 0.09868 0.29987 1.00000
  N2 N 0.19928 0.90132 0.70013 1.00000
  N3 N 0.39517 0.30176 0.90790 1.00000
  N4 N 0.60483 0.69824 0.09210 1.00000
Get direct link