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Nd2Al4Si2Au3

Alexandria ALEX

Alex-ID: agm024401686 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Nd2Al4Si2Au3
Alex-ID
agm024401686
Elements
4
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
219.93
ų
Cell a
12.2470
Å
Cell b
12.2470
Å
Cell c
4.3250
Å
α angle
90.00
°
β angle
90.00
°
γ angle
160.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Al4Si2Au3
Nd
2.00 · 18.2%
Al
4.00 · 36.4%
Si
2.00 · 18.2%
Au
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6820
eV/atom
Corrected total energy
-52.7071
eV
Raw total energy
-52.7071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9123
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_10_spg65

Decomposition

Nd2Al4Si2Au3

Computed at

2024-09-14 09:49:56.240819

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: agm024401686).

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 agm024401686
data_agm024401686
_cell_length_a     12.24699
_cell_length_b     12.24699
_cell_length_c     4.32498
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  160.18210
_cell_volume       219.92919
_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 0.82102 0.17898 0.00000 1.00000
  Nd2 Nd 0.17898 0.82102 0.00000 1.00000
  Al1 Al 0.56436 0.43564 0.00000 1.00000
  Al2 Al 0.43564 0.56436 0.00000 1.00000
  Al3 Al 0.93894 0.06106 0.50000 1.00000
  Al4 Al 0.06106 0.93894 0.50000 1.00000
  Si1 Si 0.72529 0.27471 0.50000 1.00000
  Si2 Si 0.27471 0.72529 0.50000 1.00000
  Au1 Au 0.62310 0.37690 0.50000 1.00000
  Au2 Au 0.37690 0.62310 0.50000 1.00000
  Au3 Au 0.00000 0.00000 0.00000 1.00000
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