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Si3PN6

Alexandria ALEX

Alex-ID: agm016989147 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Si3PN6
Alex-ID
agm016989147
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
194.46
ų
Cell a
6.7159
Å
Cell b
6.7159
Å
Cell c
4.7106
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si3PN6
Si
6.00 · 30.0%
P
2.00 · 10.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.6202
eV/atom
Formation energy
-0.4424
eV/atom
Corrected total energy
-147.6360
eV
Raw total energy
-147.6360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
6.5370
Total magnetisation
0.0028
μB

Additional Information

Prototype ID

AB3C6_360_spg36

Decomposition

P3N5 N2 Si3N4

Computed at

2024-08-14 21:16:37.803519

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: agm016989147).

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 agm016989147
data_agm016989147
_cell_length_a     6.71592
_cell_length_b     6.71592
_cell_length_c     4.71062
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.75634
_cell_volume       194.46295
_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
  Si1 Si 0.87673 0.70441 0.47557 1.00000
  Si2 Si 0.70441 0.87673 0.97557 1.00000
  Si3 Si 0.42438 0.57562 0.34214 1.00000
  Si4 Si 0.57562 0.42438 0.84214 1.00000
  Si5 Si 0.12327 0.29559 0.97557 1.00000
  Si6 Si 0.29559 0.12327 0.47557 1.00000
  P1 P 0.21510 0.78490 0.04404 1.00000
  P2 P 0.78490 0.21510 0.54404 1.00000
  N1 N 0.70835 0.63534 0.14525 1.00000
  N2 N 0.63534 0.70835 0.64525 1.00000
  N3 N 0.46838 0.85650 0.13685 1.00000
  N4 N 0.85650 0.46838 0.63685 1.00000
  N5 N 0.11581 0.88419 0.30666 1.00000
  N6 N 0.12244 0.87756 0.77721 1.00000
  N7 N 0.87756 0.12244 0.27721 1.00000
  N8 N 0.88419 0.11581 0.80666 1.00000
  N9 N 0.14350 0.53162 0.13685 1.00000
  N10 N 0.53162 0.14350 0.63685 1.00000
  N11 N 0.36466 0.29165 0.14525 1.00000
  N12 N 0.29165 0.36466 0.64525 1.00000
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