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PaSi2Ni3

Alexandria ALEX

Alex-ID: agm042913294 · Space group: P6/mmm (#191)

Basic Information

Formula
PaSi2Ni3
Alex-ID
agm042913294
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
85.39
ų
Cell a
5.2316
Å
Cell b
5.2316
Å
Cell c
3.6023
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaSi2Ni3
Pa
1.00 · 16.7%
Si
2.00 · 33.3%
Ni
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1890
eV/atom
Formation energy
-0.5261
eV/atom
Corrected total energy
-40.8533
eV
Raw total energy
-40.8533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3079
Total magnetisation
1.8181
μB

Additional Information

Prototype ID

AB2C3_237_spg164

Decomposition

PaSiNi4 SiNi2 Pa(SiNi)2

Computed at

2024-09-13 13:59:07.956704

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: agm042913294).

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 agm042913294
data_agm042913294
_cell_length_a     5.23164
_cell_length_b     5.23164
_cell_length_c     3.60229
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       85.38588
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.66667 0.33333 0.00000 1.00000
  Si2 Si 0.33333 0.66667 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
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