Navigation

HEAS Data Platform · Materials Science Database

Pa3(SiNi)4

Alexandria ALEX

Alex-ID: agm003380403 · Space group: Immm (#71)

Basic Information

Formula
Pa3(SiNi)4
Alex-ID
agm003380403
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
179.08
ų
Cell a
3.9974
Å
Cell b
6.6467
Å
Cell c
7.7762
Å
α angle
115.30
°
β angle
104.89
°
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
0.1784
eV/atom
Formation energy
-0.5736
eV/atom
Corrected total energy
-79.6333
eV
Raw total energy
-79.6332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1199
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

Pa3(SiNi)4

Computed at

2022-02-09 07:06:28.296640

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: agm003380403).

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 agm003380403
data_agm003380403
_cell_length_a     3.99740
_cell_length_b     6.64667
_cell_length_c     7.77616
_cell_angle_alpha  115.30106
_cell_angle_beta   104.89388
_cell_angle_gamma  90.00000
_cell_volume       179.08120
_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 0.13046 0.13046 0.26092 1.00000
  Pa2 Pa 0.86954 0.86954 0.73908 1.00000
  Pa3 Pa 0.00000 0.50000 0.00000 1.00000
  Si1 Si 0.34158 0.16080 0.68317 1.00000
  Si2 Si 0.65842 0.47763 0.31683 1.00000
  Si3 Si 0.65842 0.83920 0.31683 1.00000
  Si4 Si 0.34158 0.52237 0.68317 1.00000
  Ni1 Ni 0.21581 0.71581 0.43162 1.00000
  Ni2 Ni 0.78419 0.28419 0.56838 1.00000
  Ni3 Ni 0.50000 0.81208 0.00000 1.00000
  Ni4 Ni 0.50000 0.18792 1.00000 1.00000
Get direct link