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Nd8NiAu2

Alexandria ALEX

Alex-ID: agm006019352 · Space group: Cm (#8)

Basic Information

Formula
Nd8NiAu2
Alex-ID
agm006019352
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
342.27
ų
Cell a
6.1634
Å
Cell b
8.0698
Å
Cell c
8.0698
Å
α angle
109.25
°
β angle
104.38
°
γ angle
104.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8NiAu2
Nd
8.00 · 72.7%
Ni
1.00 · 9.1%
Au
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1507
eV/atom
Formation energy
-0.2095
eV/atom
Corrected total energy
-52.8221
eV
Raw total energy
-52.8221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
15.4604
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C8_1400_spg5

Decomposition

Nd7Ni2Au Nd2Au Nd

Computed at

2023-09-28 02:49:36

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: agm006019352).

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 agm006019352
data_agm006019352
_cell_length_a     6.16336
_cell_length_b     8.06978
_cell_length_c     8.06978
_cell_angle_alpha  109.25457
_cell_angle_beta   104.38130
_cell_angle_gamma  104.38130
_cell_volume       342.26645
_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 0.63224 0.37544 0.11652 1.00000
  Nd2 Nd 0.63224 0.11652 0.37544 1.00000
  Nd3 Nd 0.20436 0.36906 0.36906 1.00000
  Nd4 Nd 0.94951 0.14248 0.86113 1.00000
  Nd5 Nd 0.94951 0.86113 0.14248 1.00000
  Nd6 Nd 0.75685 0.64109 0.64109 1.00000
  Nd7 Nd 0.29513 0.89477 0.61553 1.00000
  Nd8 Nd 0.29513 0.61553 0.89477 1.00000
  Ni1 Ni 0.26788 0.98895 0.98895 1.00000
  Au1 Au 0.50841 0.71706 0.31190 1.00000
  Au2 Au 0.50841 0.31190 0.71706 1.00000
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