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SrIrN2

Alexandria ALEX

Alex-ID: agm005227808 · Space group: P2_1/c (#14)

Basic Information

Formula
SrIrN2
Alex-ID
agm005227808
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
255.17
ų
Cell a
8.2905
Å
Cell b
5.2981
Å
Cell c
6.1031
Å
α angle
72.16
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrIrN2
Sr
4.00 · 25.0%
Ir
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3607
eV/atom
Formation energy
-0.2514
eV/atom
Corrected total energy
-109.8440
eV
Raw total energy
-109.8440
eV

Electronic Structure

Indirect band gap
0.0073
eV
Direct band gap
0.0968
eV
DOS at Fermi level
1.6631
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_55_spg64

Decomposition

SrIrN SrN6 Ir

Computed at

2023-05-07 07:49:54.511108

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: agm005227808).

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 agm005227808
data_agm005227808
_cell_length_a     8.29051
_cell_length_b     5.29806
_cell_length_c     6.10307
_cell_angle_alpha  72.15626
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       255.17353
_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 0.09932 0.34674 0.32241 1.00000
  Sr2 Sr 0.59932 0.15326 0.67759 1.00000
  Sr3 Sr 0.90068 0.65326 0.67759 1.00000
  Sr4 Sr 0.40068 0.84674 0.32241 1.00000
  Ir1 Ir 0.64339 0.45971 0.11980 1.00000
  Ir2 Ir 0.14339 0.04029 0.88020 1.00000
  Ir3 Ir 0.35661 0.54029 0.88020 1.00000
  Ir4 Ir 0.85661 0.95971 0.11980 1.00000
  N1 N 0.09755 0.90135 0.21702 1.00000
  N2 N 0.59755 0.59865 0.78298 1.00000
  N3 N 0.90245 0.09865 0.78298 1.00000
  N4 N 0.40245 0.40135 0.21702 1.00000
  N5 N 0.68148 0.07052 0.26728 1.00000
  N6 N 0.18148 0.42948 0.73272 1.00000
  N7 N 0.31852 0.92948 0.73272 1.00000
  N8 N 0.81852 0.57052 0.26728 1.00000
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