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PuTa(CrN3)2

Alexandria ALEX

Alex-ID: agm064998530 · Space group: R3 (#146)

Basic Information

Formula
PuTa(CrN3)2
Alex-ID
agm064998530
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
110.75
ų
Cell a
5.5683
Å
Cell b
5.5683
Å
Cell c
5.5683
Å
α angle
55.99
°
β angle
55.99
°
γ angle
55.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTa(CrN3)2
Pu
1.00 · 10.0%
Ta
1.00 · 10.0%
Cr
2.00 · 20.0%
N
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1978
eV/atom
Formation energy
-0.8172
eV/atom
Corrected total energy
-101.3186
eV
Raw total energy
-101.3186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1235
Total magnetisation
7.0053
μB

Additional Information

Prototype ID

ABC2D6_223_spg8

Decomposition

CrN2 Pu3CrN6 Ta3N5 CrN

Computed at

2024-08-14 17:27:43.649246

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: agm064998530).

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 agm064998530
data_agm064998530
_cell_length_a     5.56829
_cell_length_b     5.56829
_cell_length_c     5.56829
_cell_angle_alpha  55.99351
_cell_angle_beta   55.99351
_cell_angle_gamma  55.99351
_cell_volume       110.75011
_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 0.80732 0.80732 0.80732 1.00000
  Ta1 Ta 0.30696 0.30696 0.30696 1.00000
  Cr1 Cr 0.51565 0.51565 0.51565 1.00000
  Cr2 Cr 0.02443 0.02443 0.02443 1.00000
  N1 N 0.89957 0.24240 0.61184 1.00000
  N2 N 0.61184 0.89957 0.24240 1.00000
  N3 N 0.24240 0.61184 0.89957 1.00000
  N4 N 0.15557 0.74171 0.35615 1.00000
  N5 N 0.35615 0.15557 0.74171 1.00000
  N6 N 0.74171 0.35615 0.15557 1.00000
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