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HEAS Data Platform · Materials Science Database

Pa3Si4Ni7

Alexandria ALEX

Alex-ID: agm005696385 · Space group: C2/m (#12)

Basic Information

Formula
Pa3Si4Ni7
Alex-ID
agm005696385
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.09
ų
Cell a
3.9909
Å
Cell b
7.7257
Å
Cell c
7.5464
Å
α angle
70.77
°
β angle
74.67
°
γ angle
75.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Si4Ni7
Pa
3.00 · 21.4%
Si
4.00 · 28.6%
Ni
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-0.6521
eV/atom
Corrected total energy
-99.8049
eV
Raw total energy
-99.8049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1991
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

PaSiNi4 Pa3(SiNi3)2 Pa(SiNi)2

Computed at

2023-06-29 18:06:48.225812

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: agm005696385).

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 agm005696385
data_agm005696385
_cell_length_a     3.99090
_cell_length_b     7.72570
_cell_length_c     7.54636
_cell_angle_alpha  70.77157
_cell_angle_beta   74.66720
_cell_angle_gamma  75.03156
_cell_volume       208.09489
_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 0.31545 0.19048 0.17863 1.00000
  Pa2 Pa 0.68455 0.80952 0.82137 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.66543 0.47498 0.19416 1.00000
  Si2 Si 0.33457 0.52502 0.80584 1.00000
  Si3 Si 0.87722 0.89858 0.34698 1.00000
  Si4 Si 0.12278 0.10142 0.65302 1.00000
  Ni1 Ni 0.31844 0.81369 0.54944 1.00000
  Ni2 Ni 0.50333 0.20712 0.78623 1.00000
  Ni3 Ni 0.86811 0.36055 0.90323 1.00000
  Ni4 Ni 0.68156 0.18631 0.45056 1.00000
  Ni5 Ni 0.13189 0.63945 0.09677 1.00000
  Ni6 Ni 0.00000 0.00000 0.00000 1.00000
  Ni7 Ni 0.49667 0.79288 0.21377 1.00000
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