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Sr6Mn2HN6

Alexandria ALEX

Alex-ID: agm006704243 · Space group: R-3 (#148)

Basic Information

Formula
Sr6Mn2HN6
Alex-ID
agm006704243
Elements
4
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
260.59
ų
Cell a
6.4204
Å
Cell b
6.4204
Å
Cell c
6.4204
Å
α angle
95.60
°
β angle
95.60
°
γ angle
95.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6Mn2HN6
Sr
6.00 · 40.0%
Mn
2.00 · 13.3%
H
1.00 · 6.7%
N
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
-0.8505
eV/atom
Corrected total energy
-92.1877
eV
Raw total energy
-92.1877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2715
eV
DOS at Fermi level
1.1237
Total magnetisation
5.0139
μB

Additional Information

Prototype ID

AB2C6D6_8_spg148

Decomposition

Sr3MnN3 SrH2 Sr8(MnN3)3

Computed at

2024-02-25 09:29:44

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: agm006704243).

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 agm006704243
data_agm006704243
_cell_length_a     6.42036
_cell_length_b     6.42036
_cell_length_c     6.42036
_cell_angle_alpha  95.60495
_cell_angle_beta   95.60495
_cell_angle_gamma  95.60495
_cell_volume       260.58951
_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 0.11293 0.62694 0.78514 1.00000
  Sr2 Sr 0.78514 0.11293 0.62694 1.00000
  Sr3 Sr 0.62694 0.78514 0.11293 1.00000
  Sr4 Sr 0.88707 0.37306 0.21486 1.00000
  Sr5 Sr 0.21486 0.88707 0.37306 1.00000
  Sr6 Sr 0.37306 0.21486 0.88707 1.00000
  Mn1 Mn 0.64005 0.64005 0.64005 1.00000
  Mn2 Mn 0.35995 0.35995 0.35995 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  N1 N 0.84151 0.72293 0.47933 1.00000
  N2 N 0.47933 0.84151 0.72293 1.00000
  N3 N 0.72293 0.47933 0.84151 1.00000
  N4 N 0.15849 0.27707 0.52067 1.00000
  N5 N 0.52067 0.15849 0.27707 1.00000
  N6 N 0.27707 0.52067 0.15849 1.00000
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