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HEAS Data Platform · Materials Science Database

PuSiNiC

Alexandria ALEX

Alex-ID: agm005209277 · Space group: P4/nmm (#129)

Basic Information

Formula
PuSiNiC
Alex-ID
agm005209277
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
113.14
ų
Cell a
3.6506
Å
Cell b
3.6506
Å
Cell c
8.4899
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuSiNiC
Pu
2.00 · 25.0%
Si
2.00 · 25.0%
Ni
2.00 · 25.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-0.4026
eV/atom
Corrected total energy
-72.7462
eV
Raw total energy
-72.7462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4922
Total magnetisation
9.4108
μB

Additional Information

Prototype ID

ABCD_7_spg129

Decomposition

Pu3C2 Pu(SiNi)2 C

Computed at

2022-07-10 10:21:11.760631

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: agm005209277).

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 agm005209277
data_agm005209277
_cell_length_a     3.65060
_cell_length_b     3.65060
_cell_length_c     8.48989
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       113.14361
_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 0.84800 1.00000
  Pu2 Pu 0.50000 0.00000 0.15200 1.00000
  Si1 Si 0.00000 0.50000 0.33867 1.00000
  Si2 Si 0.50000 0.00000 0.66133 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  C1 C 0.50000 0.00000 0.87797 1.00000
  C2 C 0.00000 0.50000 0.12203 1.00000
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