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Nd8CoIr3I4

Alexandria ALEX

Alex-ID: agm004735596 · Space group: R-3m (#166)

Basic Information

Formula
Nd8CoIr3I4
Alex-ID
agm004735596
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
492.56
ų
Cell a
8.3718
Å
Cell b
9.4483
Å
Cell c
8.3709
Å
α angle
116.32
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8CoIr3I4
Nd
8.00 · 50.0%
Co
1.00 · 6.3%
Ir
3.00 · 18.8%
I
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-0.8589
eV/atom
Corrected total energy
-91.8286
eV
Raw total energy
-91.8286
eV

Electronic Structure

Indirect band gap
0.0243
eV
Direct band gap
0.0243
eV
DOS at Fermi level
4.5046
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

Nd3IrI3 Nd5Ir2 Nd2Co2I Nd2IrI

Computed at

2023-02-03 12:39:45.818230

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: agm004735596).

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 agm004735596
data_agm004735596
_cell_length_a     8.37181
_cell_length_b     9.44827
_cell_length_c     8.37092
_cell_angle_alpha  116.31782
_cell_angle_beta   120.00348
_cell_angle_gamma  90.00000
_cell_volume       492.56067
_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
  Nd1 Nd 0.22377 0.68239 0.95894 1.00000
  Nd2 Nd 0.22383 0.68244 0.44767 1.00000
  Nd3 Nd 0.27162 0.31511 0.54323 1.00000
  Nd4 Nd 0.73517 0.68239 0.95894 1.00000
  Nd5 Nd 0.26483 0.31761 0.04106 1.00000
  Nd6 Nd 0.72838 0.68489 0.45677 1.00000
  Nd7 Nd 0.77617 0.31756 0.55233 1.00000
  Nd8 Nd 0.77623 0.31761 0.04106 1.00000
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.00000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.00000 0.50000 1.00000
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