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Sr3H2N

Alexandria ALEX

Alex-ID: agm007376992 · Space group: C2/m (#12)

Basic Information

Formula
Sr3H2N
Alex-ID
agm007376992
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.94
ų
Cell a
6.6562
Å
Cell b
6.6562
Å
Cell c
6.7557
Å
α angle
79.85
°
β angle
79.85
°
γ angle
119.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3H2N
Sr
6.00 · 50.0%
H
4.00 · 33.3%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1054
eV/atom
Formation energy
-0.5483
eV/atom
Corrected total energy
-45.5810
eV
Raw total energy
-45.5810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0874
eV
DOS at Fermi level
4.4489
Total magnetisation
2.0494
μB

Additional Information

Prototype ID

AB2C3_4853_spg12

Decomposition

Sr2HN SrH2 Sr

Computed at

2024-04-22 01:14:09.649818

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: agm007376992).

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 agm007376992
data_agm007376992
_cell_length_a     6.65620
_cell_length_b     6.65620
_cell_length_c     6.75570
_cell_angle_alpha  79.85334
_cell_angle_beta   79.85334
_cell_angle_gamma  119.53925
_cell_volume       243.94469
_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 0.42878 0.07803 0.27281 1.00000
  Sr2 Sr 0.27290 0.27290 0.74239 1.00000
  Sr3 Sr 0.57122 0.92197 0.72719 1.00000
  Sr4 Sr 0.92197 0.57122 0.72719 1.00000
  Sr5 Sr 0.07803 0.42878 0.27281 1.00000
  Sr6 Sr 0.72710 0.72710 0.25761 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  H2 H 0.50000 0.50000 0.00000 1.00000
  H3 H 0.17099 0.82901 0.00000 1.00000
  H4 H 0.82901 0.17099 0.00000 1.00000
  N1 N 0.66616 0.33384 0.50000 1.00000
  N2 N 0.33384 0.66616 0.50000 1.00000
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