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PrPu(SiNi)4

Alexandria ALEX

Alex-ID: agm021998520 · Space group: P4/mmm (#123)

Basic Information

Formula
PrPu(SiNi)4
Alex-ID
agm021998520
Elements
4
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
155.93
ų
Cell a
4.0123
Å
Cell b
4.0123
Å
Cell c
9.6861
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrPu(SiNi)4
Pr
1.00 · 10.0%
Pu
1.00 · 10.0%
Si
4.00 · 40.0%
Ni
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.7187
eV/atom
Corrected total energy
-71.1309
eV
Raw total energy
-71.1309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9463
Total magnetisation
5.2615
μB

Additional Information

Prototype ID

ABC4D4_3_spg123

Decomposition

Pu(SiNi)2 Pr(SiNi)2

Computed at

2024-12-23 16:24:27

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: agm021998520).

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 agm021998520
data_agm021998520
_cell_length_a     4.01228
_cell_length_b     4.01228
_cell_length_c     9.68613
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       155.93116
_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 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.13136 1.00000
  Si2 Si 0.50000 0.50000 0.62569 1.00000
  Si3 Si 0.50000 0.50000 0.37431 1.00000
  Si4 Si 0.00000 0.00000 0.86864 1.00000
  Ni1 Ni 0.50000 0.00000 0.25363 1.00000
  Ni2 Ni 0.00000 0.50000 0.74637 1.00000
  Ni3 Ni 0.00000 0.50000 0.25363 1.00000
  Ni4 Ni 0.50000 0.00000 0.74637 1.00000
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