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Na(IrSe2)2

Alexandria ALEX

Alex-ID: agm096540904 · Space group: P2/m (#10)

Basic Information

Formula
Na(IrSe2)2
Alex-ID
agm096540904
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
164.63
ų
Cell a
6.6018
Å
Cell b
3.8042
Å
Cell c
6.5553
Å
α angle
90.00
°
β angle
90.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(IrSe2)2
Na
1.00 · 14.3%
Ir
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
-0.4460
eV/atom
Corrected total energy
-36.1257
eV
Raw total energy
-36.1257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_344_spg2

Decomposition

NaIrSe2 Na(IrSe2)4

Computed at

2025-04-11 09:20:03

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: agm096540904).

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 agm096540904
data_agm096540904
_cell_length_a     6.60176
_cell_length_b     3.80417
_cell_length_c     6.55533
_cell_angle_alpha  90.00000
_cell_angle_beta   90.21320
_cell_angle_gamma  90.00000
_cell_volume       164.63077
_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 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.18789 0.50000 0.83232 1.00000
  Se2 Se 0.19037 0.00000 0.33740 1.00000
  Se3 Se 0.80963 0.00000 0.66260 1.00000
  Se4 Se 0.81211 0.50000 0.16768 1.00000
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