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SiBPN4

Alexandria ALEX

Alex-ID: agm002115652 · Space group: P1 (#1)

Basic Information

Formula
SiBPN4
Alex-ID
agm002115652
Elements
4
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
71.59
ų
Cell a
4.4789
Å
Cell b
4.4850
Å
Cell c
4.5277
Å
α angle
103.28
°
β angle
103.66
°
γ angle
118.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiBPN4
P
1.00 · 14.3%
Si
1.00 · 14.3%
B
1.00 · 14.3%
N
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2352
eV/atom
Formation energy
-0.8283
eV/atom
Corrected total energy
-55.1186
eV
Raw total energy
-55.1186
eV

Electronic Structure

Indirect band gap
3.9452
eV
Direct band gap
4.3260
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_262_spg1

Decomposition

Si3N4 BN P3N5

Computed at

2021-09-28 00:29:13

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: agm002115652).

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 agm002115652
data_agm002115652
_cell_length_a     4.47893
_cell_length_b     4.48502
_cell_length_c     4.52767
_cell_angle_alpha  103.27698
_cell_angle_beta   103.65618
_cell_angle_gamma  118.04453
_cell_volume       71.58595
_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 0.93008 0.90572 0.29888 1.00000
  Si1 Si 0.44879 0.13966 0.01360 1.00000
  B1 B 0.21281 0.60637 0.27647 1.00000
  N1 N 0.21375 0.26181 0.23139 1.00000
  N2 N 0.55195 0.89653 0.23329 1.00000
  N3 N 0.16549 0.85438 0.60257 1.00000
  N4 N 0.84177 0.52106 0.03712 1.00000
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