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U6PaN12

Alexandria ALEX

Alex-ID: agm006124686 · Space group: R-3 (#148)

Basic Information

Formula
U6PaN12
Alex-ID
agm006124686
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
265.59
ų
Cell a
6.5420
Å
Cell b
6.5420
Å
Cell c
6.5420
Å
α angle
99.96
°
β angle
99.96
°
γ angle
99.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U6PaN12
U
6.00 · 31.6%
Pa
1.00 · 5.3%
N
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-1.6923
eV/atom
Corrected total energy
-204.8103
eV
Raw total energy
-204.8103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.6105
Total magnetisation
5.1350
μB

Additional Information

Prototype ID

AB6C12_2_spg148

Decomposition

U(PaN2)6 U4N7 UN

Computed at

2023-08-26 02:57:07.894832

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: agm006124686).

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 agm006124686
data_agm006124686
_cell_length_a     6.54204
_cell_length_b     6.54204
_cell_length_c     6.54204
_cell_angle_alpha  99.96382
_cell_angle_beta   99.96381
_cell_angle_gamma  99.96382
_cell_volume       265.59423
_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 0.13706 0.29669 0.59701 1.00000
  U2 U 0.70331 0.40299 0.86294 1.00000
  U3 U 0.40299 0.86294 0.70331 1.00000
  U4 U 0.86294 0.70331 0.40299 1.00000
  U5 U 0.29669 0.59701 0.13706 1.00000
  U6 U 0.59701 0.13706 0.29669 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  N1 N 0.43480 0.17660 0.59057 1.00000
  N2 N 0.17660 0.59057 0.43480 1.00000
  N3 N 0.59057 0.43480 0.17660 1.00000
  N4 N 0.56520 0.82340 0.40943 1.00000
  N5 N 0.82340 0.40943 0.56520 1.00000
  N6 N 0.40943 0.56520 0.82340 1.00000
  N7 N 0.07738 0.93554 0.67547 1.00000
  N8 N 0.32453 0.92262 0.06446 1.00000
  N9 N 0.06446 0.32453 0.92262 1.00000
  N10 N 0.92262 0.06446 0.32453 1.00000
  N11 N 0.67547 0.07738 0.93554 1.00000
  N12 N 0.93554 0.67547 0.07738 1.00000
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