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Na2Cu2IrSe4

Alexandria ALEX

Alex-ID: agm004559239 · Space group: C2/m (#12)

Basic Information

Formula
Na2Cu2IrSe4
Alex-ID
agm004559239
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.96
ų
Cell a
3.8961
Å
Cell b
7.6619
Å
Cell c
7.0936
Å
α angle
114.54
°
β angle
90.00
°
γ angle
104.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Cu2IrSe4
Na
2.00 · 22.2%
Cu
2.00 · 22.2%
Ir
1.00 · 11.1%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0852
eV/atom
Formation energy
-0.4457
eV/atom
Corrected total energy
-37.7925
eV
Raw total energy
-37.7925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3535
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_211_spg12

Decomposition

Na(IrSe2)4 Na3(CuSe)4 NaIrSe2

Computed at

2022-06-19 16:40:49.582896

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: agm004559239).

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 agm004559239
data_agm004559239
_cell_length_a     3.89613
_cell_length_b     7.66190
_cell_length_c     7.09357
_cell_angle_alpha  114.53695
_cell_angle_beta   90.00000
_cell_angle_gamma  104.72936
_cell_volume       184.95586
_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 0.86475 0.72949 0.44536 1.00000
  Na2 Na 0.13525 0.27051 0.55464 1.00000
  Cu1 Cu 0.30540 0.61080 0.01443 1.00000
  Cu2 Cu 0.69460 0.38920 0.98557 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.81056 0.62111 0.81014 1.00000
  Se2 Se 0.18944 0.37889 0.18986 1.00000
  Se3 Se 0.48762 0.97524 0.22355 1.00000
  Se4 Se 0.51238 0.02476 0.77645 1.00000
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