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Pu3Th(CrN2)4

Alexandria ALEX

Alex-ID: agm044217456 · Space group: R-3m (#166)

Basic Information

Formula
Pu3Th(CrN2)4
Alex-ID
agm044217456
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
188.24
ų
Cell a
6.3382
Å
Cell b
6.3382
Å
Cell c
6.3382
Å
α angle
62.03
°
β angle
62.03
°
γ angle
62.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Th(CrN2)4
Pu
3.00 · 18.8%
Th
1.00 · 6.3%
Cr
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2351
eV/atom
Formation energy
-0.9525
eV/atom
Corrected total energy
-167.7715
eV
Raw total energy
-167.7715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.0016
Total magnetisation
21.5041
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

PuCrN2 Th3CrN6 Cr2N Pu2CrN3

Computed at

2024-08-15 00:25:09.493401

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: agm044217456).

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 agm044217456
data_agm044217456
_cell_length_a     6.33822
_cell_length_b     6.33822
_cell_length_c     6.33822
_cell_angle_alpha  62.03444
_cell_angle_beta   62.03444
_cell_angle_gamma  62.03444
_cell_volume       188.23852
_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 0.00000 0.50000 1.00000
  Pu2 Pu 0.50000 0.50000 0.00000 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Cr3 Cr 0.00000 0.50000 0.00000 1.00000
  Cr4 Cr 0.00000 0.00000 0.50000 1.00000
  N1 N 0.26991 0.26991 0.75425 1.00000
  N2 N 0.26991 0.75425 0.26991 1.00000
  N3 N 0.23763 0.23763 0.23763 1.00000
  N4 N 0.75425 0.26991 0.26991 1.00000
  N5 N 0.24575 0.73009 0.73009 1.00000
  N6 N 0.76237 0.76237 0.76237 1.00000
  N7 N 0.73009 0.24575 0.73009 1.00000
  N8 N 0.73009 0.73009 0.24575 1.00000
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