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Ba4Sr8N

Alexandria ALEX

Alex-ID: agm097712751 · Space group: Cm (#8)

Basic Information

Formula
Ba4Sr8N
Alex-ID
agm097712751
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
684.91
ų
Cell a
4.4852
Å
Cell b
11.1200
Å
Cell c
15.4472
Å
α angle
68.91
°
β angle
73.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Sr8N
Ba
4.00 · 30.8%
Sr
8.00 · 61.5%
N
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-0.1082
eV/atom
Corrected total energy
-30.5658
eV
Raw total energy
-30.5658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4231
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB4C8_1385_spg5

Decomposition

Sr2N Ba15Sr Sr

Computed at

2025-06-22 12:33:33

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: agm097712751).

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 agm097712751
data_agm097712751
_cell_length_a     4.48516
_cell_length_b     11.11999
_cell_length_c     15.44715
_cell_angle_alpha  68.90722
_cell_angle_beta   73.55375
_cell_angle_gamma  90.00126
_cell_volume       684.91190
_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
  Ba1 Ba 0.98389 0.99807 0.00383 1.00000
  Ba2 Ba 0.00624 0.50314 0.99377 1.00000
  Ba3 Ba 0.98676 0.49657 0.48798 1.00000
  Ba4 Ba 0.98678 0.01545 0.48801 1.00000
  Sr1 Sr 0.36134 0.13724 0.15800 1.00000
  Sr2 Sr 0.36134 0.70472 0.15803 1.00000
  Sr3 Sr 0.32640 0.67433 0.65129 1.00000
  Sr4 Sr 0.31733 0.16915 0.66168 1.00000
  Sr5 Sr 0.65931 0.84859 0.30296 1.00000
  Sr6 Sr 0.68135 0.34582 0.30830 1.00000
  Sr7 Sr 0.66767 0.34862 0.81575 1.00000
  Sr8 Sr 0.66769 0.83565 0.81569 1.00000
  N1 N 0.49390 0.92265 0.15470 1.00000
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