Navigation

HEAS Data Platform · Materials Science Database

Sr3HN

Alexandria ALEX

Alex-ID: agm003710751 · Space group: R3 (#146)

Basic Information

Formula
Sr3HN
Alex-ID
agm003710751
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
257.49
ų
Cell a
6.7603
Å
Cell b
6.7622
Å
Cell c
7.5868
Å
α angle
63.52
°
β angle
63.53
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3HN
Sr
6.00 · 60.0%
H
2.00 · 20.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1195
eV/atom
Formation energy
-0.4747
eV/atom
Corrected total energy
-37.2688
eV
Raw total energy
-37.2688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
4.2843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_926_spg1

Decomposition

Sr2HN Sr

Computed at

2022-05-04 10:23:54.377700

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: agm003710751).

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 agm003710751
data_agm003710751
_cell_length_a     6.76028
_cell_length_b     6.76220
_cell_length_c     7.58685
_cell_angle_alpha  63.51865
_cell_angle_beta   63.53309
_cell_angle_gamma  59.99164
_cell_volume       257.49305
_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 0.11433 0.94808 0.37821 1.00000
  Sr2 Sr 0.68236 0.09608 0.87743 1.00000
  Sr3 Sr 0.26198 0.80902 0.87752 1.00000
  Sr4 Sr 0.96961 0.38868 0.87724 1.00000
  Sr5 Sr 0.82128 0.60383 0.37816 1.00000
  Sr6 Sr 0.47712 0.24112 0.37808 1.00000
  H1 H 0.39359 0.52078 0.60806 1.00000
  H2 H 0.71810 0.84433 0.63764 1.00000
  N1 N 0.06193 0.18851 0.60543 1.00000
  N2 N 0.88273 0.00926 0.14308 1.00000
Get direct link