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Nd2AlAu5

Alexandria ALEX

Alex-ID: agm003479110 · Space group: I4mm (#107)

Basic Information

Formula
Nd2AlAu5
Alex-ID
agm003479110
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
185.04
ų
Cell a
6.3480
Å
Cell b
6.3480
Å
Cell c
6.3480
Å
α angle
92.81
°
β angle
118.39
°
γ angle
118.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2AlAu5
Nd
2.00 · 25.0%
Al
1.00 · 12.5%
Au
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1606
eV/atom
Formation energy
-0.5613
eV/atom
Corrected total energy
-34.1673
eV
Raw total energy
-34.1673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_25_spg107

Decomposition

Nd3Al3Au8 Nd17Au36 Nd14Au51

Computed at

2022-02-20 08:55:19.701126

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: agm003479110).

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 agm003479110
data_agm003479110
_cell_length_a     6.34796
_cell_length_b     6.34796
_cell_length_c     6.34796
_cell_angle_alpha  92.81260
_cell_angle_beta   118.38965
_cell_angle_gamma  118.38965
_cell_volume       185.04067
_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 0.50000 0.24961 0.74961 1.00000
  Nd2 Nd 0.50000 0.74961 0.24961 1.00000
  Al1 Al 1.00000 0.95962 0.95962 1.00000
  Au1 Au 0.44515 0.72444 0.72444 1.00000
  Au2 Au 1.00000 0.72444 0.27929 1.00000
  Au3 Au 1.00000 0.27929 0.72444 1.00000
  Au4 Au 0.55485 0.27929 0.27929 1.00000
  Au5 Au 0.00000 0.25578 0.25578 1.00000
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