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SiBPN4

Alexandria ALEX

Alex-ID: agm002115751 · Space group: P1 (#1)

Basic Information

Formula
SiBPN4
Alex-ID
agm002115751
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
149.66
ų
Cell a
5.6321
Å
Cell b
5.9225
Å
Cell c
5.9266
Å
α angle
61.13
°
β angle
88.37
°
γ angle
63.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiBPN4
P
2.00 · 14.3%
Si
2.00 · 14.3%
B
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.7297
eV/atom
Formation energy
-0.3338
eV/atom
Corrected total energy
-103.3142
eV
Raw total energy
-103.3142
eV

Electronic Structure

Indirect band gap
0.2579
eV
Direct band gap
0.3843
eV
DOS at Fermi level
0.0419
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

ABCD4_279_spg1

Decomposition

Si3N4 BN P3N5

Computed at

2021-09-28 01:08:12

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: agm002115751).

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 agm002115751
data_agm002115751
_cell_length_a     5.63208
_cell_length_b     5.92249
_cell_length_c     5.92662
_cell_angle_alpha  61.13086
_cell_angle_beta   88.37485
_cell_angle_gamma  63.05424
_cell_volume       149.66375
_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
  P1 P 0.42321 0.32704 0.74461 1.00000
  P2 P 0.42466 0.73877 0.68743 1.00000
  Si1 Si 0.48385 0.34968 0.20853 1.00000
  Si2 Si 0.94159 0.67542 0.52782 1.00000
  B1 B 0.87929 0.21867 0.51669 1.00000
  B2 B 0.75610 0.68957 0.08059 1.00000
  N1 N 0.89676 0.49049 0.38031 1.00000
  N2 N 0.96832 0.57084 0.90586 1.00000
  N3 N 0.51601 0.65903 0.00205 1.00000
  N4 N 0.22302 0.37493 0.02379 1.00000
  N5 N 0.69128 0.00566 0.00399 1.00000
  N6 N 0.58655 0.26603 0.51908 1.00000
  N7 N 0.08543 0.92570 0.59677 1.00000
  N8 N 0.73551 0.02341 0.22742 1.00000
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