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ErPu4U3N8

Alexandria ALEX

Alex-ID: agm050458289 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
ErPu4U3N8
Alex-ID
agm050458289
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
234.71
ų
Cell a
6.9206
Å
Cell b
6.9206
Å
Cell c
6.9206
Å
α angle
60.06
°
β angle
60.06
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErPu4U3N8
Er
1.00 · 6.3%
Pu
4.00 · 25.0%
U
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-1.5407
eV/atom
Corrected total energy
-184.0262
eV
Raw total energy
-184.0262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
25.5210
Total magnetisation
22.8878
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

PuU2N3 Pu2UN3 ErPu3U2N6

Computed at

2024-11-02 05:20:06.458368

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: agm050458289).

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 agm050458289
data_agm050458289
_cell_length_a     6.92061
_cell_length_b     6.92061
_cell_length_c     6.92061
_cell_angle_alpha  60.06295
_cell_angle_beta   60.06295
_cell_angle_gamma  60.06295
_cell_volume       234.71336
_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
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.00000 0.50000 0.00000 1.00000
  Pu3 Pu 0.50000 0.00000 0.00000 1.00000
  Pu4 Pu 0.00000 0.00000 0.50000 1.00000
  U1 U 0.00000 0.50000 0.50000 1.00000
  U2 U 0.50000 0.50000 0.00000 1.00000
  U3 U 0.50000 0.00000 0.50000 1.00000
  N1 N 0.75227 0.75227 0.26242 1.00000
  N2 N 0.26242 0.75227 0.75227 1.00000
  N3 N 0.74410 0.74410 0.74410 1.00000
  N4 N 0.75227 0.26242 0.75227 1.00000
  N5 N 0.24773 0.73758 0.24773 1.00000
  N6 N 0.25590 0.25590 0.25590 1.00000
  N7 N 0.73758 0.24773 0.24773 1.00000
  N8 N 0.24773 0.24773 0.73758 1.00000
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