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Nd8H(IrI)3

Alexandria ALEX

Alex-ID: agm004693232 · Space group: R-3m (#166)

Basic Information

Formula
Nd8H(IrI)3
Alex-ID
agm004693232
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
478.96
ų
Cell a
8.3342
Å
Cell b
8.3291
Å
Cell c
9.3043
Å
α angle
116.56
°
β angle
90.01
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8H(IrI)3
Nd
8.00 · 53.3%
H
1.00 · 6.7%
Ir
3.00 · 20.0%
I
3.00 · 20.0%

Energy & Stability

Energy above hull
0.1133
eV/atom
Formation energy
-0.7309
eV/atom
Corrected total energy
-83.6150
eV
Raw total energy
-83.6150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5266
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Nd3IrI3 Nd2IrI NdHI Nd5Ir2

Computed at

2023-02-08 13:02:49.392172

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: agm004693232).

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 agm004693232
data_agm004693232
_cell_length_a     8.33419
_cell_length_b     8.32911
_cell_length_c     9.30432
_cell_angle_alpha  116.55550
_cell_angle_beta   90.01419
_cell_angle_gamma  120.00653
_cell_volume       478.95825
_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 0.27048 0.54110 0.31160 1.00000
  Nd2 Nd 0.72952 0.45890 0.68840 1.00000
  Nd3 Nd 0.77015 0.54020 0.31322 1.00000
  Nd4 Nd 0.22985 0.45980 0.68678 1.00000
  Nd5 Nd 0.76923 0.04344 0.31239 1.00000
  Nd6 Nd 0.23077 0.95656 0.68761 1.00000
  Nd7 Nd 0.27431 0.04340 0.31249 1.00000
  Nd8 Nd 0.72569 0.95660 0.68751 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.00000 0.50000 0.00000 1.00000
  I3 I 0.50000 0.50000 0.00000 1.00000
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