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NdAl8SiAu4

Alexandria ALEX

Alex-ID: agm018634883 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
NdAl8SiAu4
Alex-ID
agm018634883
Elements
4
Sites
28
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
529.23
ų
Cell a
6.0662
Å
Cell b
6.0662
Å
Cell c
15.0141
Å
α angle
78.28
°
β angle
101.72
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdAl8SiAu4
Nd
2.00 · 7.1%
Al
16.00 · 57.1%
Si
2.00 · 7.1%
Au
8.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5073
eV/atom
Corrected total energy
-120.7442
eV
Raw total energy
-120.7441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
7.1268
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_20_spg139

Decomposition

NdAl8SiAu4

Computed at

2024-12-08 02:07:41

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: agm018634883).

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 agm018634883
data_agm018634883
_cell_length_a     6.06623
_cell_length_b     6.06623
_cell_length_c     15.01409
_cell_angle_alpha  78.27985
_cell_angle_beta   101.72015
_cell_angle_gamma  90.03380
_cell_volume       529.23152
_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 0.24964 0.24964 0.00000 1.00000
  Nd2 Nd 0.75036 0.75036 0.00000 1.00000
  Al1 Al 0.58979 0.41021 0.18601 1.00000
  Al2 Al 0.41021 0.58979 0.81399 1.00000
  Al3 Al 0.09561 0.90439 0.18601 1.00000
  Al4 Al 0.58955 0.90464 0.18582 1.00000
  Al5 Al 0.90464 0.58955 0.81418 1.00000
  Al6 Al 0.90439 0.09561 0.81399 1.00000
  Al7 Al 0.41045 0.09536 0.81418 1.00000
  Al8 Al 0.09536 0.41045 0.18582 1.00000
  Al9 Al 0.69625 0.30375 0.39425 1.00000
  Al10 Al 0.30375 0.69625 0.60575 1.00000
  Al11 Al 0.19764 0.80236 0.39429 1.00000
  Al12 Al 0.69648 0.80218 0.39424 1.00000
  Al13 Al 0.80218 0.69648 0.60576 1.00000
  Al14 Al 0.80236 0.19764 0.60571 1.00000
  Al15 Al 0.30352 0.19782 0.60576 1.00000
  Al16 Al 0.19782 0.30352 0.39424 1.00000
  Si1 Si 0.70882 0.29118 0.91611 1.00000
  Si2 Si 0.29118 0.70882 0.08389 1.00000
  Au1 Au 0.79318 0.20682 0.08764 1.00000
  Au2 Au 0.20682 0.79318 0.91236 1.00000
  Au3 Au 0.00000 0.00000 0.50000 1.00000
  Au4 Au 0.39414 0.10566 0.28926 1.00000
  Au5 Au 0.60586 0.89434 0.71074 1.00000
  Au6 Au 0.89434 0.60586 0.28926 1.00000
  Au7 Au 0.10566 0.39414 0.71074 1.00000
  Au8 Au 0.50000 0.50000 0.50000 1.00000
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