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Yb9NdAu2

Alexandria ALEX

Alex-ID: agm101991925 · Space group: P6/mmm (#191)

Basic Information

Formula
Yb9NdAu2
Alex-ID
agm101991925
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
380.23
ų
Cell a
10.7249
Å
Cell b
10.7249
Å
Cell c
3.8171
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb9NdAu2
Yb
9.00 · 75.0%
Nd
1.00 · 8.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0808
eV/atom
Formation energy
-0.3175
eV/atom
Corrected total energy
-28.8705
eV
Raw total energy
-28.8705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
114.1048
Total magnetisation
-1.3179
μB

Additional Information

Prototype ID

AB2C9_102_spg65

Decomposition

Yb3Au Yb3Nd

Computed at

2025-05-20 12:48:37

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: agm101991925).

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 agm101991925
data_agm101991925
_cell_length_a     10.72491
_cell_length_b     10.72491
_cell_length_c     3.81706
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       380.23027
_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
  Yb1 Yb 0.19356 0.80644 0.50000 1.00000
  Yb2 Yb 0.00000 0.50000 0.00000 1.00000
  Yb3 Yb 0.50000 0.50000 0.00000 1.00000
  Yb4 Yb 0.19356 0.38713 0.50000 1.00000
  Yb5 Yb 0.80644 0.19356 0.50000 1.00000
  Yb6 Yb 0.38713 0.19356 0.50000 1.00000
  Yb7 Yb 0.80644 0.61287 0.50000 1.00000
  Yb8 Yb 0.50000 0.00000 0.00000 1.00000
  Yb9 Yb 0.61287 0.80644 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.33333 0.66667 0.00000 1.00000
  Au2 Au 0.66667 0.33333 0.00000 1.00000
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