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HEAS Data Platform · Materials Science Database

Sr5BN6

Alexandria ALEX

Alex-ID: agm003676485 · Space group: C2/m (#12)

Basic Information

Formula
Sr5BN6
Alex-ID
agm003676485
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.10
ų
Cell a
4.1856
Å
Cell b
6.5259
Å
Cell c
8.9182
Å
α angle
68.54
°
β angle
86.27
°
γ angle
79.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5BN6
Sr
5.00 · 41.7%
B
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2365
eV/atom
Formation energy
-0.7082
eV/atom
Corrected total energy
-71.3386
eV
Raw total energy
-71.3386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9340
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_63_spg12

Decomposition

Sr3BN3 SrN2 SrN

Computed at

2022-04-09 19:37:14.649614

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: agm003676485).

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 agm003676485
data_agm003676485
_cell_length_a     4.18555
_cell_length_b     6.52587
_cell_length_c     8.91819
_cell_angle_alpha  68.53863
_cell_angle_beta   86.27197
_cell_angle_gamma  79.76344
_cell_volume       223.09629
_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
  Sr1 Sr 0.50000 0.13099 0.73803 1.00000
  Sr2 Sr 0.00000 0.31074 0.37851 1.00000
  Sr3 Sr 0.50000 0.50000 0.00000 1.00000
  Sr4 Sr 1.00000 0.68926 0.62149 1.00000
  Sr5 Sr 0.50000 0.86901 0.26197 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  N1 N 0.61746 0.05284 0.46237 1.00000
  N2 N 0.38254 0.48479 0.46237 1.00000
  N3 N 0.08434 0.19355 0.00000 1.00000
  N4 N 0.91566 0.80645 1.00000 1.00000
  N5 N 0.61746 0.51521 0.53763 1.00000
  N6 N 0.38254 0.94716 0.53763 1.00000
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