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HEAS Data Platform · Materials Science Database

Pu2Ni12B7

Alexandria ALEX

Alex-ID: agm005672776 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Pu2Ni12B7
Alex-ID
agm005672776
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
217.94
ų
Cell a
3.3208
Å
Cell b
8.7052
Å
Cell c
8.7052
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Ni12B7
Pu
2.00 · 9.5%
Ni
12.00 · 57.1%
B
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0822
eV/atom
Formation energy
-0.2700
eV/atom
Corrected total energy
-150.4831
eV
Raw total energy
-150.4831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.8754
Total magnetisation
9.9312
μB

Additional Information

Prototype ID

A2B7C12_5_spg147

Decomposition

PuNi4B PuNiB4 Pu(Ni2B)6

Computed at

2023-06-21 06:10:00.112482

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: agm005672776).

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 agm005672776
data_agm005672776
_cell_length_a     3.32078
_cell_length_b     8.70524
_cell_length_c     8.70524
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       217.93766
_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 0.25142 0.33333 0.66667 1.00000
  Pu2 Pu 0.74858 0.66667 0.33333 1.00000
  Ni1 Ni 0.24774 0.61848 0.05046 1.00000
  Ni2 Ni 0.24774 0.43198 0.38152 1.00000
  Ni3 Ni 0.24774 0.94954 0.56802 1.00000
  Ni4 Ni 0.75226 0.38152 0.94954 1.00000
  Ni5 Ni 0.75226 0.56802 0.61848 1.00000
  Ni6 Ni 0.75226 0.05046 0.43198 1.00000
  Ni7 Ni 0.25576 0.10992 0.25245 1.00000
  Ni8 Ni 0.25576 0.14253 0.89008 1.00000
  Ni9 Ni 0.25576 0.74755 0.85747 1.00000
  Ni10 Ni 0.74424 0.89008 0.74755 1.00000
  Ni11 Ni 0.74424 0.85747 0.10992 1.00000
  Ni12 Ni 0.74424 0.25245 0.14253 1.00000
  B1 B 0.50000 0.00000 0.00000 1.00000
  B2 B 0.24815 0.89100 0.28467 1.00000
  B3 B 0.24815 0.39368 0.10900 1.00000
  B4 B 0.24815 0.71533 0.60632 1.00000
  B5 B 0.75185 0.10900 0.71533 1.00000
  B6 B 0.75185 0.60632 0.89100 1.00000
  B7 B 0.75185 0.28467 0.39368 1.00000
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