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Nd8NiIrAu2

Alexandria ALEX

Alex-ID: agm013335570 · Space group: P-1 (#2)

Basic Information

Formula
Nd8NiIrAu2
Alex-ID
agm013335570
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
358.94
ų
Cell a
6.8906
Å
Cell b
7.3721
Å
Cell c
7.6429
Å
α angle
105.07
°
β angle
106.08
°
γ angle
90.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8NiIrAu2
Nd
8.00 · 66.7%
Ni
1.00 · 8.3%
Ir
1.00 · 8.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0857
eV/atom
Formation energy
-0.3928
eV/atom
Corrected total energy
-64.0918
eV
Raw total energy
-64.0918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5424
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_468_spg2

Decomposition

Nd7Ni2Au Nd5IrAu2 Nd5Ir2 Nd

Computed at

2024-06-24 11:39:58.440487

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: agm013335570).

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 agm013335570
data_agm013335570
_cell_length_a     6.89061
_cell_length_b     7.37208
_cell_length_c     7.64292
_cell_angle_alpha  105.07322
_cell_angle_beta   106.08099
_cell_angle_gamma  90.35480
_cell_volume       358.93694
_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 0.71829 0.83495 0.13806 1.00000
  Nd2 Nd 0.82268 0.33073 0.03730 1.00000
  Nd3 Nd 0.28374 0.16011 0.36092 1.00000
  Nd4 Nd 0.28171 0.16505 0.86194 1.00000
  Nd5 Nd 0.17732 0.66927 0.96270 1.00000
  Nd6 Nd 0.71626 0.83989 0.63908 1.00000
  Nd7 Nd 0.82025 0.34179 0.54134 1.00000
  Nd8 Nd 0.17975 0.65821 0.45866 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.49850 0.49742 0.75361 1.00000
  Au2 Au 0.50150 0.50258 0.24639 1.00000
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