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Ba4SrN2

Alexandria ALEX

Alex-ID: agm096425846 · Space group: P1 (#1)

Basic Information

Formula
Ba4SrN2
Alex-ID
agm096425846
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
286.12
ų
Cell a
3.7702
Å
Cell b
7.5369
Å
Cell c
11.6634
Å
α angle
104.99
°
β angle
108.29
°
γ angle
103.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4SrN2
Ba
4.00 · 57.1%
Sr
1.00 · 14.3%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1036
eV/atom
Formation energy
-0.3800
eV/atom
Corrected total energy
-27.9457
eV
Raw total energy
-27.9457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0451
eV
DOS at Fermi level
4.6886
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_845_spg1

Decomposition

Ba3N Ba2N Sr2N

Computed at

2025-04-11 12:00:14

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: agm096425846).

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 agm096425846
data_agm096425846
_cell_length_a     3.77020
_cell_length_b     7.53693
_cell_length_c     11.66340
_cell_angle_alpha  104.98806
_cell_angle_beta   108.29300
_cell_angle_gamma  103.20954
_cell_volume       286.11698
_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 0.72170 0.64376 0.78432 1.00000
  Ba2 Ba 0.43144 0.80939 0.13602 1.00000
  Ba3 Ba 0.50327 0.13199 0.59014 1.00000
  Ba4 Ba 0.49791 0.46804 0.42868 1.00000
  Sr1 Sr 0.43791 0.14783 0.98679 1.00000
  N1 N 0.83010 0.91642 0.00365 1.00000
  N2 N 0.07767 0.38257 0.57039 1.00000
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