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Pu3NiB2Pt9

Alexandria ALEX

Alex-ID: agm004675643 · Space group: P-3m1 (#164)

Basic Information

Formula
Pu3NiB2Pt9
Alex-ID
agm004675643
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
264.64
ų
Cell a
6.7603
Å
Cell b
6.7603
Å
Cell c
6.6864
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3NiB2Pt9
Pu
3.00 · 20.0%
Ni
1.00 · 6.7%
B
2.00 · 13.3%
Pt
9.00 · 60.0%

Energy & Stability

Energy above hull
0.2438
eV/atom
Formation energy
-0.3910
eV/atom
Corrected total energy
-122.7920
eV
Raw total energy
-122.7920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
45.7357
Total magnetisation
15.1037
μB

Additional Information

Prototype ID

AB2C3D9_87_spg164

Decomposition

Pu(BPt3)2 Ni5B2 PuPt2 PuBPt3

Computed at

2022-07-01 22:55:40.661748

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: agm004675643).

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 agm004675643
data_agm004675643
_cell_length_a     6.76028
_cell_length_b     6.76028
_cell_length_c     6.68637
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       264.63670
_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 0.33333 0.66667 0.67490 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Pu3 Pu 0.66667 0.33333 0.32510 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  B1 B 0.33333 0.66667 0.13927 1.00000
  B2 B 0.66667 0.33333 0.86073 1.00000
  Pt1 Pt 0.81455 0.18545 0.66991 1.00000
  Pt2 Pt 0.81455 0.62910 0.66991 1.00000
  Pt3 Pt 0.37090 0.18545 0.66991 1.00000
  Pt4 Pt 0.62910 0.81455 0.33009 1.00000
  Pt5 Pt 0.18545 0.37090 0.33009 1.00000
  Pt6 Pt 0.18545 0.81455 0.33009 1.00000
  Pt7 Pt 0.50000 0.00000 0.00000 1.00000
  Pt8 Pt 0.00000 0.50000 0.00000 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
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