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Nd(AlAu3)2

Alexandria ALEX

Alex-ID: agm005657841 · Space group: C2/m (#12)

Basic Information

Formula
Nd(AlAu3)2
Alex-ID
agm005657841
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.02
ų
Cell a
4.5190
Å
Cell b
6.9185
Å
Cell c
6.9185
Å
α angle
64.90
°
β angle
79.24
°
γ angle
79.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(AlAu3)2
Nd
1.00 · 11.1%
Al
2.00 · 22.2%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1488
eV/atom
Formation energy
-0.3840
eV/atom
Corrected total energy
-35.3837
eV
Raw total energy
-35.3837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0530
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_666_spg71

Decomposition

Al3Au8 Nd2(AlAu3)3 Nd14Au51

Computed at

2023-07-06 10:09:58.437365

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: agm005657841).

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 agm005657841
data_agm005657841
_cell_length_a     4.51900
_cell_length_b     6.91851
_cell_length_c     6.91851
_cell_angle_alpha  64.89567
_cell_angle_beta   79.23776
_cell_angle_gamma  79.23774
_cell_volume       191.01711
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.28881 0.69287 0.69287 1.00000
  Al2 Al 0.71119 0.30713 0.30713 1.00000
  Au1 Au 0.20145 0.12220 0.51068 1.00000
  Au2 Au 0.79855 0.87780 0.48932 1.00000
  Au3 Au 0.79855 0.48932 0.87780 1.00000
  Au4 Au 0.50000 0.70443 0.29557 1.00000
  Au5 Au 0.50000 0.29557 0.70443 1.00000
  Au6 Au 0.20145 0.51068 0.12220 1.00000
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