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Ba7Sr2N3

Alexandria ALEX

Alex-ID: agm101548639 · Space group: P1 (#1)

Basic Information

Formula
Ba7Sr2N3
Alex-ID
agm101548639
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
546.37
ų
Cell a
7.8470
Å
Cell b
7.4059
Å
Cell c
10.7685
Å
α angle
81.90
°
β angle
72.29
°
γ angle
66.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba7Sr2N3
Ba
7.00 · 58.3%
Sr
2.00 · 16.7%
N
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0744
eV/atom
Formation energy
-0.3581
eV/atom
Corrected total energy
-44.9925
eV
Raw total energy
-44.9925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8924
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_697_spg2

Decomposition

Ba3N Ba Sr2N

Computed at

2025-05-17 08:39:03

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: agm101548639).

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 agm101548639
data_agm101548639
_cell_length_a     7.84702
_cell_length_b     7.40591
_cell_length_c     10.76847
_cell_angle_alpha  81.90298
_cell_angle_beta   72.29468
_cell_angle_gamma  66.44842
_cell_volume       546.36660
_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 0.65422 0.16051 0.65639 1.00000
  Ba2 Ba 0.02029 0.98089 0.87119 1.00000
  Ba3 Ba 0.04353 0.41665 0.63161 1.00000
  Ba4 Ba 0.42642 0.85501 0.59560 1.00000
  Ba5 Ba 0.83605 0.70397 0.27357 1.00000
  Ba6 Ba 0.07483 0.99320 0.38266 1.00000
  Ba7 Ba 0.55711 0.27898 0.28294 1.00000
  Sr1 Sr 0.24968 0.28580 0.97555 1.00000
  Sr2 Sr 0.52277 0.73703 0.95352 1.00000
  N1 N 0.36299 0.01796 0.82850 1.00000
  N2 N 0.04235 0.07919 0.62136 1.00000
  N3 N 0.70977 0.99083 0.42709 1.00000
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