Navigation

HEAS Data Platform · Materials Science Database

Pu2V(CrN2)3

Alexandria ALEX

Alex-ID: agm033457580 · Space group: C2/m (#12)

Basic Information

Formula
Pu2V(CrN2)3
Alex-ID
agm033457580
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.46
ų
Cell a
7.0715
Å
Cell b
7.0715
Å
Cell c
5.8837
Å
α angle
89.82
°
β angle
89.82
°
γ angle
25.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2V(CrN2)3
Pu
2.00 · 16.7%
V
1.00 · 8.3%
Cr
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0613
eV/atom
Formation energy
-1.0362
eV/atom
Corrected total energy
-126.8023
eV
Raw total energy
-126.8023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
14.9813
Total magnetisation
6.7278
μB

Additional Information

Prototype ID

AB2C3D6_168_spg12

Decomposition

PuCrN2 VN CrN

Computed at

2024-08-15 00:04:16.411681

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: agm033457580).

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 agm033457580
data_agm033457580
_cell_length_a     7.07151
_cell_length_b     7.07151
_cell_length_c     5.88367
_cell_angle_alpha  89.82109
_cell_angle_beta   89.82109
_cell_angle_gamma  25.24003
_cell_volume       125.45805
_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 0.18350 0.18350 0.75071 1.00000
  Pu2 Pu 0.81650 0.81650 0.24929 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.12409 0.12409 0.25195 1.00000
  Cr3 Cr 0.87591 0.87591 0.74805 1.00000
  N1 N 0.65049 0.65049 0.03790 1.00000
  N2 N 0.34952 0.34952 0.53402 1.00000
  N3 N 0.34951 0.34951 0.96210 1.00000
  N4 N 0.98783 0.98783 0.25118 1.00000
  N5 N 0.01217 0.01217 0.74882 1.00000
  N6 N 0.65048 0.65048 0.46598 1.00000
Get direct link