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Nd2Al7Au12

Alexandria ALEX

Alex-ID: agm005668014 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Nd2Al7Au12
Alex-ID
agm005668014
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
397.85
ų
Cell a
4.2912
Å
Cell b
10.3468
Å
Cell c
10.3468
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Al7Au12
Nd
2.00 · 9.5%
Al
7.00 · 33.3%
Au
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-0.5203
eV/atom
Corrected total energy
-86.0186
eV
Raw total energy
-86.0186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8659
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_14_spg174

Decomposition

AlAu Nd2(AlAu3)3 Al2Au

Computed at

2023-06-21 05:39:07.100177

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: agm005668014).

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 agm005668014
data_agm005668014
_cell_length_a     4.29117
_cell_length_b     10.34680
_cell_length_c     10.34680
_cell_angle_alpha  119.99998
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       397.84898
_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 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.66667 0.33333 1.00000
  Al1 Al 0.00000 0.33333 0.66667 1.00000
  Al2 Al 0.00000 0.08645 0.78984 1.00000
  Al3 Al 0.00000 0.70339 0.91355 1.00000
  Al4 Al 0.00000 0.21016 0.29661 1.00000
  Al5 Al 0.50000 0.65058 0.58335 1.00000
  Al6 Al 0.50000 0.93277 0.34942 1.00000
  Al7 Al 0.50000 0.41665 0.06723 1.00000
  Au1 Au 0.50000 0.89944 0.59018 1.00000
  Au2 Au 0.50000 0.69074 0.10056 1.00000
  Au3 Au 0.50000 0.40982 0.30926 1.00000
  Au4 Au 0.50000 0.23013 0.77341 1.00000
  Au5 Au 0.50000 0.54328 0.76987 1.00000
  Au6 Au 0.50000 0.22659 0.45672 1.00000
  Au7 Au 0.00000 0.04435 0.51149 1.00000
  Au8 Au 0.00000 0.46714 0.95565 1.00000
  Au9 Au 0.00000 0.48851 0.53286 1.00000
  Au10 Au 0.00000 0.81571 0.73752 1.00000
  Au11 Au 0.00000 0.92181 0.18429 1.00000
  Au12 Au 0.00000 0.26248 0.07819 1.00000
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