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Ni2IrRhSe8

Alexandria ALEX

Alex-ID: agm004890699 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
Ni2IrRhSe8
Alex-ID
agm004890699
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
263.90
ų
Cell a
6.9987
Å
Cell b
6.9987
Å
Cell c
6.9987
Å
α angle
109.61
°
β angle
109.61
°
γ angle
109.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2IrRhSe8
Ni
2.00 · 16.7%
Ir
1.00 · 8.3%
Rh
1.00 · 8.3%
Se
8.00 · 66.7%

Energy & Stability

Energy above hull
0.4781
eV/atom
Formation energy
0.1517
eV/atom
Corrected total energy
-53.8842
eV
Raw total energy
-53.8842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3858
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2D8_291_spg119

Decomposition

Ni3Se4 Rh3Se8 NiSe2 IrSe2

Computed at

2023-01-01 22:25:29.154647

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: agm004890699).

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 agm004890699
data_agm004890699
_cell_length_a     6.99875
_cell_length_b     6.99875
_cell_length_c     6.99875
_cell_angle_alpha  109.60869
_cell_angle_beta   109.60869
_cell_angle_gamma  109.19664
_cell_volume       263.89542
_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
  Ni1 Ni 0.75000 0.25000 0.50000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.25000 0.75000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.35625 0.03011 0.32614 1.00000
  Se2 Se 0.28046 0.45611 0.17565 1.00000
  Se3 Se 0.28046 0.10481 0.82435 1.00000
  Se4 Se 0.70397 0.03011 0.67386 1.00000
  Se5 Se 0.89519 0.71954 0.17565 1.00000
  Se6 Se 0.96989 0.29603 0.32614 1.00000
  Se7 Se 0.96989 0.64375 0.67386 1.00000
  Se8 Se 0.54389 0.71954 0.82435 1.00000
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