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Ba4Sr2H3N4

Alexandria ALEX

Alex-ID: agm073034828 · Space group: Pmm2 (#25)

Basic Information

Formula
Ba4Sr2H3N4
Alex-ID
agm073034828
Elements
4
Sites
13
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
286.60
ų
Cell a
4.0514
Å
Cell b
5.5512
Å
Cell c
12.7437
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Sr2H3N4
Ba
4.00 · 30.8%
Sr
2.00 · 15.4%
H
3.00 · 23.1%
N
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1207
eV/atom
Formation energy
-0.5859
eV/atom
Corrected total energy
-60.2164
eV
Raw total energy
-60.2164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1115
eV
DOS at Fermi level
1.1175
Total magnetisation
0.9190
μB

Additional Information

Prototype ID

A2B3C4D4_14_spg25

Decomposition

Ba2HN SrHN Ba2N

Computed at

2024-10-28 22:52:35

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: agm073034828).

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 agm073034828
data_agm073034828
_cell_length_a     4.05136
_cell_length_b     5.55117
_cell_length_c     12.74365
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       286.60225
_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 0.34213 0.00000 0.16300 1.00000
  Ba2 Ba 0.34213 0.00000 0.83700 1.00000
  Ba3 Ba 0.72493 0.50000 0.31578 1.00000
  Ba4 Ba 0.72493 0.50000 0.68422 1.00000
  Sr1 Sr 0.22858 0.00000 0.50000 1.00000
  Sr2 Sr 0.82011 0.50000 0.00000 1.00000
  H1 H 0.86118 0.00000 0.31304 1.00000
  H2 H 0.86118 0.00000 0.68696 1.00000
  H3 H 0.19133 0.50000 0.50000 1.00000
  N1 N 0.64601 0.00000 0.35805 1.00000
  N2 N 0.64601 0.00000 0.64195 1.00000
  N3 N 0.18077 0.50000 0.16325 1.00000
  N4 N 0.18077 0.50000 0.83675 1.00000
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