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Nb2IrSe6

Alexandria ALEX

Alex-ID: agm002239652 · Space group: C2/m (#12)

Basic Information

Formula
Nb2IrSe6
Alex-ID
agm002239652
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.49
ų
Cell a
3.3239
Å
Cell b
6.9876
Å
Cell c
9.6182
Å
α angle
79.68
°
β angle
80.06
°
γ angle
76.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2IrSe6
Nb
2.00 · 22.2%
Ir
1.00 · 11.1%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0807
eV/atom
Formation energy
-0.6333
eV/atom
Corrected total energy
-55.6437
eV
Raw total energy
-55.6437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8631
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_101_spg12

Decomposition

NbIrSe4 NbSe2

Computed at

2018-07-08 21:44:32

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: agm002239652).

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 agm002239652
data_agm002239652
_cell_length_a     3.32387
_cell_length_b     6.98757
_cell_length_c     9.61825
_cell_angle_alpha  79.68277
_cell_angle_beta   80.05555
_cell_angle_gamma  76.24346
_cell_volume       211.48688
_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
  Nb1 Nb 0.32848 0.05812 0.28504 1.00000
  Nb2 Nb 0.67152 0.94188 0.71497 1.00000
  Ir1 Ir 0.00000 1.00000 0.00000 1.00000
  Se1 Se 0.79081 0.29292 0.12510 1.00000
  Se2 Se 0.20919 0.70708 0.87490 1.00000
  Se3 Se 0.33185 0.79896 0.53746 1.00000
  Se4 Se 0.99462 0.77933 0.23090 1.00000
  Se5 Se 0.00538 0.22067 0.76911 1.00000
  Se6 Se 0.66815 0.20104 0.46254 1.00000
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