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PrPu2Ni9

Alexandria ALEX

Alex-ID: agm052902003 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
PrPu2Ni9
Alex-ID
agm052902003
Elements
3
Sites
24
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
350.13
ų
Cell a
4.9820
Å
Cell b
4.9820
Å
Cell c
16.2885
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrPu2Ni9
Pr
2.00 · 8.3%
Pu
4.00 · 16.7%
Ni
18.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2669
eV/atom
Corrected total energy
-177.4099
eV
Raw total energy
-177.4099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
52.8591
Total magnetisation
17.4546
μB

Additional Information

Prototype ID

AB2C9_13_spg194

Decomposition

PrPu2Ni9

Computed at

2024-10-23 19:51:13.847645

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: agm052902003).

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 agm052902003
data_agm052902003
_cell_length_a     4.98203
_cell_length_b     4.98203
_cell_length_c     16.28850
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       350.12624
_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
  Pr1 Pr 0.33333 0.66667 0.75000 1.00000
  Pr2 Pr 0.66667 0.33333 0.25000 1.00000
  Pu1 Pu 0.33333 0.66667 0.53524 1.00000
  Pu2 Pu 0.66667 0.33333 0.03524 1.00000
  Pu3 Pu 0.66667 0.33333 0.46476 1.00000
  Pu4 Pu 0.33333 0.66667 0.96476 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.00000 0.00000 0.25000 1.00000
  Ni4 Ni 0.00000 0.00000 0.75000 1.00000
  Ni5 Ni 0.33333 0.66667 0.25000 1.00000
  Ni6 Ni 0.66667 0.33333 0.75000 1.00000
  Ni7 Ni 0.16706 0.33412 0.12585 1.00000
  Ni8 Ni 0.66588 0.83294 0.12585 1.00000
  Ni9 Ni 0.16706 0.83294 0.12585 1.00000
  Ni10 Ni 0.83294 0.66588 0.62585 1.00000
  Ni11 Ni 0.33412 0.16706 0.62585 1.00000
  Ni12 Ni 0.83294 0.16706 0.62585 1.00000
  Ni13 Ni 0.33412 0.16706 0.87415 1.00000
  Ni14 Ni 0.83294 0.66588 0.87415 1.00000
  Ni15 Ni 0.83294 0.16706 0.87415 1.00000
  Ni16 Ni 0.66588 0.83294 0.37415 1.00000
  Ni17 Ni 0.16706 0.33412 0.37415 1.00000
  Ni18 Ni 0.16706 0.83294 0.37415 1.00000
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