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Sr(MnN)2

Alexandria ALEX

Alex-ID: agm005270764 · Space group: C2/m (#12)

Basic Information

Formula
Sr(MnN)2
Alex-ID
agm005270764
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.86
ų
Cell a
5.8271
Å
Cell b
5.8271
Å
Cell c
5.8804
Å
α angle
87.52
°
β angle
87.52
°
γ angle
101.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(MnN)2
Sr
3.00 · 20.0%
Mn
6.00 · 40.0%
N
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1513
eV/atom
Formation energy
-0.5427
eV/atom
Corrected total energy
-115.9409
eV
Raw total energy
-115.9409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
8.1785
Total magnetisation
2.1547
μB

Additional Information

Prototype ID

AB2C2_1084_spg12

Decomposition

Mn8N Sr3MnN3 SrMnN2

Computed at

2023-05-06 22:47:14.434956

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: agm005270764).

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 agm005270764
data_agm005270764
_cell_length_a     5.82708
_cell_length_b     5.82708
_cell_length_c     5.88038
_cell_angle_alpha  87.52457
_cell_angle_beta   87.52457
_cell_angle_gamma  101.97368
_cell_volume       194.86307
_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 0.69827 0.30173 0.50000 1.00000
  Sr2 Sr 0.30173 0.69827 0.50000 1.00000
  Sr3 Sr 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.30537 0.01527 0.90609 1.00000
  Mn2 Mn 0.01527 0.30537 0.90609 1.00000
  Mn3 Mn 0.69463 0.98473 0.09391 1.00000
  Mn4 Mn 0.98473 0.69463 0.09391 1.00000
  Mn5 Mn 0.88013 0.88013 0.69838 1.00000
  Mn6 Mn 0.11987 0.11987 0.30162 1.00000
  N1 N 0.57329 0.92131 0.79624 1.00000
  N2 N 0.92131 0.57329 0.79624 1.00000
  N3 N 0.42671 0.07869 0.20376 1.00000
  N4 N 0.07869 0.42671 0.20376 1.00000
  N5 N 0.16213 0.16213 0.66099 1.00000
  N6 N 0.83787 0.83787 0.33901 1.00000
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