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U2Pa3N8

Alexandria ALEX

Alex-ID: agm005644032 · Space group: P2/m (#10)

Basic Information

Formula
U2Pa3N8
Alex-ID
agm005644032
Elements
3
Sites
13
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
231.12
ų
Cell a
3.7573
Å
Cell b
9.4890
Å
Cell c
10.6253
Å
α angle
142.40
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Pa3N8
U
2.00 · 15.4%
Pa
3.00 · 23.1%
N
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2043
eV/atom
Formation energy
-1.6611
eV/atom
Corrected total energy
-136.2859
eV
Raw total energy
-136.2859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
8.7065
Total magnetisation
3.0433
μB

Additional Information

Prototype ID

A2B3C8_389_spg10

Decomposition

U(PaN2)6 U4N7 UN

Computed at

2023-06-16 05:44:19.421769

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: agm005644032).

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 agm005644032
data_agm005644032
_cell_length_a     3.75727
_cell_length_b     9.48901
_cell_length_c     10.62530
_cell_angle_alpha  142.40309
_cell_angle_beta   90.00147
_cell_angle_gamma  89.99940
_cell_volume       231.11991
_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 0.49998 0.29179 0.64772 1.00000
  U2 U 0.50002 0.70821 0.35228 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Pa2 Pa 0.00000 0.21537 0.88830 1.00000
  Pa3 Pa 1.00000 0.78463 0.11170 1.00000
  N1 N 0.00001 0.61701 0.20069 1.00000
  N2 N 0.99999 0.38299 0.79931 1.00000
  N3 N 0.00001 0.06088 0.16707 1.00000
  N4 N 0.99999 0.93912 0.83293 1.00000
  N5 N 0.49999 0.68168 0.91249 1.00000
  N6 N 0.49999 0.07771 0.67444 1.00000
  N7 N 0.50001 0.92229 0.32556 1.00000
  N8 N 0.50001 0.31832 0.08751 1.00000
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