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Nd8AgAu6

Alexandria ALEX

Alex-ID: agm071852829 · Space group: P-1 (#2)

Basic Information

Formula
Nd8AgAu6
Alex-ID
agm071852829
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
412.92
ų
Cell a
7.2323
Å
Cell b
8.6286
Å
Cell c
8.7353
Å
α angle
56.29
°
β angle
88.13
°
γ angle
68.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8AgAu6
Nd
8.00 · 53.3%
Ag
1.00 · 6.7%
Au
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0862
eV/atom
Formation energy
-0.5946
eV/atom
Corrected total energy
-69.6135
eV
Raw total energy
-69.6135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1626
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_136_spg148

Decomposition

Nd2AgAu Nd2Au NdAu

Computed at

2024-10-05 06:45:54.229349

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: agm071852829).

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 agm071852829
data_agm071852829
_cell_length_a     7.23228
_cell_length_b     8.62860
_cell_length_c     8.73532
_cell_angle_alpha  56.29358
_cell_angle_beta   88.12665
_cell_angle_gamma  68.84115
_cell_volume       412.92224
_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 0.91069 0.53027 0.20597 1.00000
  Nd2 Nd 0.05469 0.68393 0.45162 1.00000
  Nd3 Nd 0.85323 0.96980 0.66009 1.00000
  Nd4 Nd 0.63084 0.46426 0.61959 1.00000
  Nd5 Nd 0.62336 0.23055 0.14672 1.00000
  Nd6 Nd 0.11207 0.24441 0.99749 1.00000
  Nd7 Nd 0.33455 0.74997 0.03796 1.00000
  Nd8 Nd 0.34196 0.98365 0.51086 1.00000
  Ag1 Ag 0.48264 0.10719 0.82883 1.00000
  Au1 Au 0.07162 0.23261 0.64835 1.00000
  Au2 Au 0.26835 0.59168 0.80413 1.00000
  Au3 Au 0.54825 0.86231 0.24898 1.00000
  Au4 Au 0.89376 0.98158 0.00921 1.00000
  Au5 Au 0.69700 0.62251 0.85347 1.00000
  Au6 Au 0.41707 0.35190 0.40860 1.00000
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