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NdCu2H8Ir3

Alexandria ALEX

Alex-ID: agm006701002 · Space group: P1 (#1)

Basic Information

Formula
NdCu2H8Ir3
Alex-ID
agm006701002
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
133.10
ų
Cell a
5.5818
Å
Cell b
5.7935
Å
Cell c
6.3049
Å
α angle
117.90
°
β angle
101.74
°
γ angle
118.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCu2H8Ir3
Nd
1.00 · 7.1%
Cu
2.00 · 14.3%
H
8.00 · 57.1%
Ir
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1703
eV/atom
Formation energy
-0.1663
eV/atom
Corrected total energy
-67.9220
eV
Raw total energy
-67.9220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1601
eV
DOS at Fermi level
1.9015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_574_spg1

Decomposition

CuH6Ir NdH6Ir Ir Cu

Computed at

2024-02-25 00:29:44

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: agm006701002).

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 agm006701002
data_agm006701002
_cell_length_a     5.58178
_cell_length_b     5.79350
_cell_length_c     6.30491
_cell_angle_alpha  117.90390
_cell_angle_beta   101.74347
_cell_angle_gamma  118.20415
_cell_volume       133.10071
_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 0.22505 0.24834 0.41334 1.00000
  Cu1 Cu 0.63014 0.93631 0.49461 1.00000
  Cu2 Cu 0.98589 0.73569 0.56384 1.00000
  H1 H 0.60204 0.70476 0.95249 1.00000
  H2 H 0.61791 0.27838 0.79886 1.00000
  H3 H 0.11236 0.74324 0.97749 1.00000
  H4 H 0.06451 0.17600 0.77256 1.00000
  H5 H 0.29855 0.74532 0.70747 1.00000
  H6 H 0.72040 0.28262 0.43855 1.00000
  H7 H 0.91840 0.68332 0.25678 1.00000
  H8 H 0.82884 0.09329 0.00310 1.00000
  Ir1 Ir 0.02099 0.46202 0.05697 1.00000
  Ir2 Ir 0.50502 0.98737 0.06620 1.00000
  Ir3 Ir 0.48455 0.43066 0.01973 1.00000
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