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Sr3BiN3

Alexandria ALEX

Alex-ID: agm005264751 · Space group: P6_3/m (#176)

Basic Information

Formula
Sr3BiN3
Alex-ID
agm005264751
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
310.91
ų
Cell a
8.2095
Å
Cell b
8.2095
Å
Cell c
5.3269
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3BiN3
Sr
6.00 · 42.9%
Bi
2.00 · 14.3%
N
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3981
eV/atom
Formation energy
-0.4178
eV/atom
Corrected total energy
-71.4629
eV
Raw total energy
-71.4629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0260
eV
DOS at Fermi level
5.3159
Total magnetisation
1.6060
μB

Additional Information

Prototype ID

AB3C3_42_spg176

Decomposition

Sr11Bi10 Sr3BiN SrN2

Computed at

2023-05-06 17:56:03.622340

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: agm005264751).

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 agm005264751
data_agm005264751
_cell_length_a     8.20953
_cell_length_b     8.20953
_cell_length_c     5.32689
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       310.91454
_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 0.91219 0.65214 0.25000 1.00000
  Sr2 Sr 0.73995 0.08781 0.25000 1.00000
  Sr3 Sr 0.34786 0.26005 0.25000 1.00000
  Sr4 Sr 0.08781 0.34786 0.75000 1.00000
  Sr5 Sr 0.26005 0.91219 0.75000 1.00000
  Sr6 Sr 0.65214 0.73995 0.75000 1.00000
  Bi1 Bi 0.66667 0.33333 0.75000 1.00000
  Bi2 Bi 0.33333 0.66667 0.25000 1.00000
  N1 N 0.90968 0.63751 0.75000 1.00000
  N2 N 0.72783 0.09032 0.75000 1.00000
  N3 N 0.36249 0.27217 0.75000 1.00000
  N4 N 0.09032 0.36249 0.25000 1.00000
  N5 N 0.27217 0.90968 0.25000 1.00000
  N6 N 0.63751 0.72783 0.25000 1.00000
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