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Na2Ir2Se

Alexandria ALEX

Alex-ID: agm002934849 · Space group: I4/mmm (#139)

Basic Information

Formula
Na2Ir2Se
Alex-ID
agm002934849
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
111.27
ų
Cell a
3.5063
Å
Cell b
3.5063
Å
Cell c
9.3843
Å
α angle
79.23
°
β angle
79.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ir2Se
Na
2.00 · 40.0%
Ir
2.00 · 40.0%
Se
1.00 · 20.0%

Energy & Stability

Energy above hull
0.7281
eV/atom
Formation energy
0.0886
eV/atom
Corrected total energy
-23.4075
eV
Raw total energy
-23.4075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Na2Se Ir

Computed at

2016-12-10 04:39:12

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: agm002934849).

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 agm002934849
data_agm002934849
_cell_length_a     3.50626
_cell_length_b     3.50626
_cell_length_c     9.38428
_cell_angle_alpha  79.23300
_cell_angle_beta   79.23300
_cell_angle_gamma  90.00000
_cell_volume       111.26973
_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 0.40001 0.40001 0.19998 1.00000
  Na2 Na 0.59999 0.59999 0.80002 1.00000
  Ir1 Ir 0.75000 0.25000 0.50000 1.00000
  Ir2 Ir 0.25000 0.75000 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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