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Ca4Pu3UN8

Alexandria ALEX

Alex-ID: agm047861098 · Space group: R-3m (#166)

Basic Information

Formula
Ca4Pu3UN8
Alex-ID
agm047861098
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
241.46
ų
Cell a
6.9683
Å
Cell b
6.9683
Å
Cell c
6.9683
Å
α angle
60.41
°
β angle
60.41
°
γ angle
60.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Pu3UN8
Ca
4.00 · 25.0%
Pu
3.00 · 18.8%
U
1.00 · 6.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-1.4365
eV/atom
Corrected total energy
-148.8962
eV
Raw total energy
-148.8961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.1384
Total magnetisation
14.0014
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ca3UN4 CaPu2N3 PuN

Computed at

2024-11-10 12:57:10.581388

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: agm047861098).

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 agm047861098
data_agm047861098
_cell_length_a     6.96832
_cell_length_b     6.96832
_cell_length_c     6.96832
_cell_angle_alpha  60.40630
_cell_angle_beta   60.40630
_cell_angle_gamma  60.40630
_cell_volume       241.45781
_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
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.00000 0.50000 0.00000 1.00000
  Ca3 Ca 0.00000 0.00000 0.50000 1.00000
  Ca4 Ca 0.50000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Pu3 Pu 0.50000 0.00000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  N1 N 0.75208 0.23148 0.23148 1.00000
  N2 N 0.23148 0.23148 0.75208 1.00000
  N3 N 0.26369 0.26369 0.26369 1.00000
  N4 N 0.23148 0.75208 0.23148 1.00000
  N5 N 0.76852 0.24792 0.76852 1.00000
  N6 N 0.73631 0.73631 0.73631 1.00000
  N7 N 0.76852 0.76852 0.24792 1.00000
  N8 N 0.24792 0.76852 0.76852 1.00000
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