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NaNiIrSe3

Alexandria ALEX

Alex-ID: agm005033554 · Space group: P2_1/m (#11)

Basic Information

Formula
NaNiIrSe3
Alex-ID
agm005033554
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
249.36
ų
Cell a
3.7785
Å
Cell b
7.8105
Å
Cell c
8.9056
Å
α angle
108.42
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNiIrSe3
Na
2.00 · 16.7%
Ni
2.00 · 16.7%
Ir
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0544
eV/atom
Formation energy
-0.4485
eV/atom
Corrected total energy
-58.2539
eV
Raw total energy
-58.2539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
5.5956
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD3_429_spg11

Decomposition

Na(IrSe2)4 Ni3Se2 NaIrSe2 Na2Se

Computed at

2022-07-06 06:21:58.237324

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: agm005033554).

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 agm005033554
data_agm005033554
_cell_length_a     3.77850
_cell_length_b     7.81055
_cell_length_c     8.90561
_cell_angle_alpha  108.41717
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.36229
_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 0.25000 0.21743 0.26229 1.00000
  Na2 Na 0.75000 0.78257 0.73771 1.00000
  Ni1 Ni 0.25000 0.08735 0.61378 1.00000
  Ni2 Ni 0.75000 0.91265 0.38622 1.00000
  Ir1 Ir 0.25000 0.68353 0.15784 1.00000
  Ir2 Ir 0.75000 0.31647 0.84216 1.00000
  Se1 Se 0.75000 0.88682 0.12089 1.00000
  Se2 Se 0.25000 0.11318 0.87911 1.00000
  Se3 Se 0.25000 0.77727 0.46067 1.00000
  Se4 Se 0.75000 0.22273 0.53933 1.00000
  Se5 Se 0.75000 0.46165 0.13953 1.00000
  Se6 Se 0.25000 0.53835 0.86047 1.00000
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