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Nd6AlAg

Alexandria ALEX

Alex-ID: agm003766596 · Space group: R-3 (#148)

Basic Information

Formula
Nd6AlAg
Alex-ID
agm003766596
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
243.07
ų
Cell a
9.0787
Å
Cell b
8.5910
Å
Cell c
6.2473
Å
α angle
46.60
°
β angle
43.44
°
γ angle
58.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6AlAg
Nd
6.00 · 75.0%
Al
1.00 · 12.5%
Ag
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1159
eV/atom
Formation energy
-0.0456
eV/atom
Corrected total energy
-35.5960
eV
Raw total energy
-35.5960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0258
eV
DOS at Fermi level
7.9884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_251_spg166

Decomposition

NdAl Nd NdAg

Computed at

2022-04-19 21:32:53.302386

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: agm003766596).

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 agm003766596
data_agm003766596
_cell_length_a     9.07870
_cell_length_b     8.59097
_cell_length_c     6.24735
_cell_angle_alpha  46.60478
_cell_angle_beta   43.44359
_cell_angle_gamma  58.17854
_cell_volume       243.07028
_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 0.02925 0.45117 0.76953 1.00000
  Nd2 Nd 0.74984 0.96960 0.73153 1.00000
  Nd3 Nd 0.54925 0.24968 0.17324 1.00000
  Nd4 Nd 0.25016 0.03040 0.26847 1.00000
  Nd5 Nd 0.97075 0.54883 0.23047 1.00000
  Nd6 Nd 0.45075 0.75032 0.82676 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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