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NdH2Ir3

Alexandria ALEX

Alex-ID: agm073034320 · Space group: R-3m (#166)

Basic Information

Formula
NdH2Ir3
Alex-ID
agm073034320
Elements
3
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
241.21
ų
Cell a
9.4698
Å
Cell b
9.4698
Å
Cell c
9.4698
Å
α angle
34.35
°
β angle
34.35
°
γ angle
34.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdH2Ir3
Nd
3.00 · 16.7%
H
6.00 · 33.3%
Ir
9.00 · 50.0%

Energy & Stability

Energy above hull
0.1706
eV/atom
Formation energy
-0.3201
eV/atom
Corrected total energy
-119.2663
eV
Raw total energy
-119.2663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6714
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6300_spg166

Decomposition

NdIr3 NdH6Ir Ir

Computed at

2024-10-28 21:45:57

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: agm073034320).

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 agm073034320
data_agm073034320
_cell_length_a     9.46981
_cell_length_b     9.46981
_cell_length_c     9.46981
_cell_angle_alpha  34.35497
_cell_angle_beta   34.35497
_cell_angle_gamma  34.35497
_cell_volume       241.20762
_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 0.14112 0.14112 0.14112 1.00000
  Nd2 Nd 0.85888 0.85888 0.85888 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  H1 H 0.85257 0.44459 0.85257 1.00000
  H2 H 0.14743 0.55541 0.14743 1.00000
  H3 H 0.44459 0.85257 0.85257 1.00000
  H4 H 0.55541 0.14743 0.14743 1.00000
  H5 H 0.85257 0.85257 0.44459 1.00000
  H6 H 0.14743 0.14743 0.55541 1.00000
  Ir1 Ir 0.57745 0.10001 0.57745 1.00000
  Ir2 Ir 0.42255 0.89999 0.42255 1.00000
  Ir3 Ir 0.10001 0.57745 0.57745 1.00000
  Ir4 Ir 0.89999 0.42255 0.42255 1.00000
  Ir5 Ir 0.57745 0.57745 0.10001 1.00000
  Ir6 Ir 0.42255 0.42255 0.89999 1.00000
  Ir7 Ir 0.33507 0.33507 0.33507 1.00000
  Ir8 Ir 0.66493 0.66493 0.66493 1.00000
  Ir9 Ir 0.50000 0.50000 0.50000 1.00000
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