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Na2Si4Ir5

Alexandria ALEX

Alex-ID: agm005666147 · Space group: Fmmm (#69)

Basic Information

Formula
Na2Si4Ir5
Alex-ID
agm005666147
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
192.54
ų
Cell a
5.7307
Å
Cell b
5.8181
Å
Cell c
7.2275
Å
α angle
78.74
°
β angle
66.64
°
γ angle
60.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Si4Ir5
Na
2.00 · 18.2%
Si
4.00 · 36.4%
Ir
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0997
eV/atom
Formation energy
-0.4577
eV/atom
Corrected total energy
-73.6693
eV
Raw total energy
-73.6693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9332
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_20_spg69

Decomposition

Na(Si2Ir3)2 Na(SiIr)2 Na

Computed at

2023-06-22 03:51:28.405837

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: agm005666147).

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 agm005666147
data_agm005666147
_cell_length_a     5.73073
_cell_length_b     5.81812
_cell_length_c     7.22755
_cell_angle_alpha  78.74080
_cell_angle_beta   66.64352
_cell_angle_gamma  60.49565
_cell_volume       192.54455
_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 0.88196 0.00000 0.23609 1.00000
  Na2 Na 0.11804 0.00000 0.76391 1.00000
  Si1 Si 0.47859 0.30627 0.73655 1.00000
  Si2 Si 0.52141 0.69373 0.26345 1.00000
  Si3 Si 0.21514 0.30627 0.26345 1.00000
  Si4 Si 0.78486 0.69373 0.73655 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.50000 0.00000 1.00000
  Ir3 Ir 0.50000 0.50000 0.00000 1.00000
  Ir4 Ir 0.25000 0.50000 0.50000 1.00000
  Ir5 Ir 0.75000 0.50000 0.50000 1.00000
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