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Pa(SiNi3)3

Alexandria ALEX

Alex-ID: agm006014693 · Space group: C2/m (#12)

Basic Information

Formula
Pa(SiNi3)3
Alex-ID
agm006014693
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.43
ų
Cell a
4.8140
Å
Cell b
6.0603
Å
Cell c
6.2896
Å
α angle
82.17
°
β angle
67.50
°
γ angle
69.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(SiNi3)3
Pa
1.00 · 7.7%
Si
3.00 · 23.1%
Ni
9.00 · 69.2%

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
-0.5001
eV/atom
Corrected total energy
-84.3242
eV
Raw total energy
-84.3242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2913
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_320_spg12

Decomposition

Si12Ni31 PaSiNi4 SiNi2

Computed at

2023-08-10 08:34:25.677468

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: agm006014693).

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 agm006014693
data_agm006014693
_cell_length_a     4.81403
_cell_length_b     6.06028
_cell_length_c     6.28958
_cell_angle_alpha  82.17265
_cell_angle_beta   67.49908
_cell_angle_gamma  69.15361
_cell_volume       158.42823
_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 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.00000 0.00000 0.50000 1.00000
  Si3 Si 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.71218 0.77884 0.77616 1.00000
  Ni2 Ni 0.28782 0.22116 0.22384 1.00000
  Ni3 Ni 0.51167 0.22116 0.77616 1.00000
  Ni4 Ni 0.48833 0.77884 0.22384 1.00000
  Ni5 Ni 0.66991 0.33923 0.35154 1.00000
  Ni6 Ni 0.33009 0.66077 0.64846 1.00000
  Ni7 Ni 0.97856 0.66077 0.35154 1.00000
  Ni8 Ni 0.02144 0.33923 0.64846 1.00000
  Ni9 Ni 0.00000 0.50000 0.00000 1.00000
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