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Pu2VTcN5

Alexandria ALEX

Alex-ID: agm005164047 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pu2VTcN5
Alex-ID
agm005164047
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
205.13
ų
Cell a
3.3135
Å
Cell b
6.6208
Å
Cell c
9.6577
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2VTcN5
Pu
4.00 · 22.2%
V
2.00 · 11.1%
Tc
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-1.1147
eV/atom
Corrected total energy
-195.8857
eV
Raw total energy
-195.8857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
20.5188
Total magnetisation
-14.4169
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

Pu3VN6 Pu3TcN6 Tc3N VN

Computed at

2023-01-17 01:51:05.665109

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: agm005164047).

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 agm005164047
data_agm005164047
_cell_length_a     3.31353
_cell_length_b     6.62076
_cell_length_c     9.65768
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.49157
_cell_volume       205.13003
_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 0.85440 0.70880 0.80418 1.00000
  Pu2 Pu 0.11300 0.22599 0.68273 1.00000
  Pu3 Pu 0.14560 0.29120 0.30418 1.00000
  Pu4 Pu 0.88700 0.77401 0.18273 1.00000
  V1 V 0.53799 0.07598 0.96133 1.00000
  V2 V 0.46201 0.92402 0.46133 1.00000
  Tc1 Tc 0.79350 0.58699 0.51010 1.00000
  Tc2 Tc 0.20650 0.41301 0.01010 1.00000
  N1 N 0.37256 0.74513 0.00220 1.00000
  N2 N 0.68342 0.36684 0.86910 1.00000
  N3 N 0.49297 0.98595 0.78156 1.00000
  N4 N 0.28647 0.57294 0.65690 1.00000
  N5 N 0.95205 0.90410 0.55588 1.00000
  N6 N 0.62744 0.25487 0.50220 1.00000
  N7 N 0.31658 0.63316 0.36910 1.00000
  N8 N 0.50703 0.01405 0.28156 1.00000
  N9 N 0.71353 0.42706 0.15690 1.00000
  N10 N 0.04795 0.09590 0.05588 1.00000
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