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Pu3U2TaN6

Alexandria ALEX

Alex-ID: agm034781725 · Space group: C2/m (#12)

Basic Information

Formula
Pu3U2TaN6
Alex-ID
agm034781725
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
165.98
ų
Cell a
7.5766
Å
Cell b
7.5766
Å
Cell c
6.8271
Å
α angle
76.83
°
β angle
103.17
°
γ angle
154.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3U2TaN6
Pu
3.00 · 25.0%
U
2.00 · 16.7%
Ta
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-1.4715
eV/atom
Corrected total energy
-142.7982
eV
Raw total energy
-142.7982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
15.7334
Total magnetisation
13.4089
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pu3U2TaN6

Computed at

2024-12-11 04:13:57

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: agm034781725).

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 agm034781725
data_agm034781725
_cell_length_a     7.57661
_cell_length_b     7.57661
_cell_length_c     6.82709
_cell_angle_alpha  76.82584
_cell_angle_beta   103.17416
_cell_angle_gamma  154.17717
_cell_volume       165.97914
_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
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.83442 0.16558 0.66570 1.00000
  Pu3 Pu 0.16558 0.83442 0.33430 1.00000
  U1 U 0.83766 0.16234 0.17298 1.00000
  U2 U 0.16234 0.83766 0.82702 1.00000
  Ta1 Ta 0.50000 0.50000 0.50000 1.00000
  N1 N 0.34483 0.65517 0.41383 1.00000
  N2 N 0.67269 0.32731 0.07542 1.00000
  N3 N 0.65517 0.34483 0.58617 1.00000
  N4 N 0.00126 0.99874 0.72358 1.00000
  N5 N 0.99874 0.00126 0.27642 1.00000
  N6 N 0.32731 0.67269 0.92458 1.00000
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