Navigation

HEAS Data Platform · Materials Science Database

Pu3Ta(VN3)2

Alexandria ALEX

Alex-ID: agm033765004 · Space group: C2/m (#12)

Basic Information

Formula
Pu3Ta(VN3)2
Alex-ID
agm033765004
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.63
ų
Cell a
7.2186
Å
Cell b
7.2186
Å
Cell c
6.4607
Å
α angle
76.52
°
β angle
76.52
°
γ angle
25.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Ta(VN3)2
Pu
3.00 · 25.0%
Ta
1.00 · 8.3%
V
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1003
eV/atom
Formation energy
-1.3225
eV/atom
Corrected total energy
-136.6709
eV
Raw total energy
-136.6709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
18.8813
Total magnetisation
13.0502
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

PuTaVN3 PuVN2 PuN

Computed at

2024-10-15 04:40:20.335592

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: agm033765004).

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 agm033765004
data_agm033765004
_cell_length_a     7.21862
_cell_length_b     7.21862
_cell_length_c     6.46073
_cell_angle_alpha  76.52044
_cell_angle_beta   76.52044
_cell_angle_gamma  25.67405
_cell_volume       141.62828
_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 0.50000 1.00000
  Pu2 Pu 0.17177 0.17177 0.17599 1.00000
  Pu3 Pu 0.82823 0.82823 0.82401 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  V1 V 0.16693 0.16693 0.66589 1.00000
  V2 V 0.83307 0.83307 0.33411 1.00000
  N1 N 0.65858 0.65858 0.89763 1.00000
  N2 N 0.32508 0.32508 0.56024 1.00000
  N3 N 0.34142 0.34142 0.10237 1.00000
  N4 N 0.99248 0.99248 0.23259 1.00000
  N5 N 0.00752 0.00752 0.76741 1.00000
  N6 N 0.67492 0.67492 0.43976 1.00000
Get direct link