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Pu3Mg(CrN2)4

Alexandria ALEX

Alex-ID: agm045293306 · Space group: R-3m (#166)

Basic Information

Formula
Pu3Mg(CrN2)4
Alex-ID
agm045293306
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
176.39
ų
Cell a
6.2490
Å
Cell b
6.2490
Å
Cell c
6.2490
Å
α angle
60.99
°
β angle
60.99
°
γ angle
60.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Mg(CrN2)4
Pu
3.00 · 18.8%
Mg
1.00 · 6.3%
Cr
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1539
eV/atom
Formation energy
-0.9187
eV/atom
Corrected total energy
-161.4024
eV
Raw total energy
-161.4024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
21.1481
Total magnetisation
21.4839
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

PuCrN2 MgCrN2

Computed at

2024-08-15 00:41:35.818339

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: agm045293306).

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 agm045293306
data_agm045293306
_cell_length_a     6.24904
_cell_length_b     6.24904
_cell_length_c     6.24904
_cell_angle_alpha  60.98634
_cell_angle_beta   60.98634
_cell_angle_gamma  60.98634
_cell_volume       176.38774
_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 0.00000 0.50000 0.00000 1.00000
  Pu2 Pu 0.50000 0.00000 0.00000 1.00000
  Pu3 Pu 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  Cr3 Cr 0.50000 0.00000 0.50000 1.00000
  Cr4 Cr 0.00000 0.50000 0.50000 1.00000
  N1 N 0.73365 0.24296 0.24296 1.00000
  N2 N 0.24296 0.73365 0.24296 1.00000
  N3 N 0.26418 0.26418 0.26418 1.00000
  N4 N 0.24296 0.24296 0.73365 1.00000
  N5 N 0.75704 0.75704 0.26635 1.00000
  N6 N 0.73582 0.73582 0.73582 1.00000
  N7 N 0.75704 0.26635 0.75704 1.00000
  N8 N 0.26635 0.75704 0.75704 1.00000
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