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Na2Sr9Ir

Alexandria ALEX

Alex-ID: agm101604129 · Space group: Cm (#8)

Basic Information

Formula
Na2Sr9Ir
Alex-ID
agm101604129
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
565.02
ų
Cell a
4.2063
Å
Cell b
10.0637
Å
Cell c
13.7787
Å
α angle
101.21
°
β angle
81.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Sr9Ir
Na
2.00 · 16.7%
Sr
9.00 · 75.0%
Ir
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0638
eV/atom
Formation energy
-0.0241
eV/atom
Corrected total energy
-26.9940
eV
Raw total energy
-26.9940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0337
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_612_spg8

Decomposition

Sr6Ir Na Sr

Computed at

2025-05-20 09:29:38

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: agm101604129).

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 agm101604129
data_agm101604129
_cell_length_a     4.20629
_cell_length_b     10.06371
_cell_length_c     13.77867
_cell_angle_alpha  101.21240
_cell_angle_beta   81.13204
_cell_angle_gamma  90.00090
_cell_volume       565.02185
_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
  Na1 Na 0.80851 0.79535 0.37926 1.00000
  Na2 Na 0.15046 0.28986 0.72031 1.00000
  Sr1 Sr 0.43872 0.79348 0.11976 1.00000
  Sr2 Sr 0.99534 0.44202 0.00760 1.00000
  Sr3 Sr 0.72686 0.49731 0.54608 1.00000
  Sr4 Sr 0.36019 0.46438 0.27935 1.00000
  Sr5 Sr 0.54618 0.05091 0.90766 1.00000
  Sr6 Sr 0.92214 0.11576 0.15342 1.00000
  Sr7 Sr 0.57812 0.68053 0.84389 1.00000
  Sr8 Sr 0.28234 0.13352 0.42744 1.00000
  Sr9 Sr 0.18002 0.87139 0.63887 1.00000
  Ir1 Ir 0.01112 0.86547 0.97636 1.00000
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