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Pa3(SiNi)4

Alexandria ALEX

Alex-ID: agm005707830 · Space group: Immm (#71)

Basic Information

Formula
Pa3(SiNi)4
Alex-ID
agm005707830
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
182.10
ų
Cell a
3.9873
Å
Cell b
3.9509
Å
Cell c
11.8956
Å
α angle
99.56
°
β angle
99.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3(SiNi)4
Pa
3.00 · 27.3%
Si
4.00 · 36.4%
Ni
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7520
eV/atom
Corrected total energy
-81.5958
eV
Raw total energy
-81.5958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7262
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

Pa3(SiNi)4

Computed at

2023-07-02 02:05:47.198183

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: agm005707830).

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 agm005707830
data_agm005707830
_cell_length_a     3.98733
_cell_length_b     3.95090
_cell_length_c     11.89563
_cell_angle_alpha  99.56422
_cell_angle_beta   99.65571
_cell_angle_gamma  90.00323
_cell_volume       182.10049
_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 0.35112 0.85123 0.70220 1.00000
  Pa2 Pa 0.64888 0.14877 0.29780 1.00000
  Pa3 Pa 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.80303 0.30305 0.60605 1.00000
  Si2 Si 0.44900 0.44922 0.89795 1.00000
  Si3 Si 0.55100 0.55078 0.10205 1.00000
  Si4 Si 0.19697 0.69695 0.39395 1.00000
  Ni1 Ni 0.24969 0.24976 0.49935 1.00000
  Ni2 Ni 0.09777 0.59773 0.19544 1.00000
  Ni3 Ni 0.90223 0.40227 0.80456 1.00000
  Ni4 Ni 0.75031 0.75024 0.50065 1.00000
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