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PuBeNiN

Alexandria ALEX

Alex-ID: agm005209643 · Space group: P4/nmm (#129)

Basic Information

Formula
PuBeNiN
Alex-ID
agm005209643
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
99.76
ų
Cell a
3.5393
Å
Cell b
3.5393
Å
Cell c
7.9641
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuBeNiN
Pu
2.00 · 25.0%
Be
2.00 · 25.0%
Ni
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0969
eV/atom
Formation energy
-0.8586
eV/atom
Corrected total energy
-70.4574
eV
Raw total energy
-70.4574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
14.2329
Total magnetisation
10.0448
μB

Additional Information

Prototype ID

ABCD_7_spg129

Decomposition

BeNi PuN

Computed at

2022-07-10 09:27:34.949673

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: agm005209643).

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 agm005209643
data_agm005209643
_cell_length_a     3.53930
_cell_length_b     3.53930
_cell_length_c     7.96413
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       99.76399
_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 0.84040 1.00000
  Pu2 Pu 0.50000 0.00000 0.15960 1.00000
  Be1 Be 0.00000 0.50000 0.33669 1.00000
  Be2 Be 0.50000 0.00000 0.66331 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  N1 N 0.50000 0.00000 0.86950 1.00000
  N2 N 0.00000 0.50000 0.13050 1.00000
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