Sr5(OsN3)2

Alexandria ALEX

Alex-ID: agm003233752 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Sr5(OsN3)2

Alex-ID

agm003233752

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

474.81

Å³

Cell a

6.3145

Cell b

7.0335

Cell c

13.2190

α angle

90.00

β angle

100.90

γ angle

123.84

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr5(OsN3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0494

eV/atom

Formation energy

-0.6492

eV/atom

Corrected total energy

-174.1241

Raw total energy

-174.1241

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0518

DOS at Fermi level

15.7842

Total magnetisation

0.0004

μB

Additional Information

Prototype ID

A2B5C6_38_spg15

Decomposition

Sr8Os3N8 Sr2OsN4

Computed at

2021-12-12 05:20:13.948372

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: agm003233752).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003233752
data_agm003233752
_cell_length_a     6.31455
_cell_length_b     7.03353
_cell_length_c     13.21899
_cell_angle_alpha  90.00000
_cell_angle_beta   100.90357
_cell_angle_gamma  123.84381
_cell_volume       474.80889
_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 0.13292 0.80663 0.99936 1.00000
  Sr2 Sr 0.86708 0.67371 0.50064 1.00000
  Sr3 Sr 0.86708 0.19337 0.00064 1.00000
  Sr4 Sr 0.13292 0.32629 0.49936 1.00000
  Sr5 Sr 0.31707 0.05813 0.71683 1.00000
  Sr6 Sr 0.68293 0.74106 0.78317 1.00000
  Sr7 Sr 0.68293 0.94187 0.28317 1.00000
  Sr8 Sr 0.31707 0.25894 0.21683 1.00000
  Sr9 Sr 0.00000 0.39071 0.75000 1.00000
  Sr10 Sr 0.00000 0.60929 0.25000 1.00000
  Os1 Os 0.53700 0.86467 0.55649 1.00000
  Os2 Os 0.46300 0.32767 0.94351 1.00000
  Os3 Os 0.46300 0.13533 0.44351 1.00000
  Os4 Os 0.53700 0.67233 0.05649 1.00000
  N1 N 0.88737 0.99408 0.62329 1.00000
  N2 N 0.11263 0.10671 0.87671 1.00000
  N3 N 0.11263 0.00592 0.37671 1.00000
  N4 N 0.88737 0.89329 0.12329 1.00000
  N5 N 0.29317 0.69398 0.63959 1.00000
  N6 N 0.70683 0.40082 0.86041 1.00000
  N7 N 0.70683 0.30602 0.36041 1.00000
  N8 N 0.29317 0.59918 0.13959 1.00000
  N9 N 0.58226 0.26765 0.58258 1.00000
  N10 N 0.41774 0.68539 0.91742 1.00000
  N11 N 0.41774 0.73235 0.41742 1.00000
  N12 N 0.58226 0.31461 0.08258 1.00000

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