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Nd6Al8Cu

Alexandria ALEX

Alex-ID: agm072961487 · Space group: P-1 (#2)

Basic Information

Formula
Nd6Al8Cu
Alex-ID
agm072961487
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
371.73
ų
Cell a
6.2113
Å
Cell b
8.1231
Å
Cell c
8.2042
Å
α angle
105.54
°
β angle
101.39
°
γ angle
103.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Al8Cu
Nd
6.00 · 40.0%
Al
8.00 · 53.3%
Cu
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0923
eV/atom
Formation energy
-0.3352
eV/atom
Corrected total energy
-67.7873
eV
Raw total energy
-67.7873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.8706
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

AB6C8_620_spg2

Decomposition

NdAlCu NdAl NdAl2

Computed at

2024-10-05 04:52:09.025651

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: agm072961487).

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 agm072961487
data_agm072961487
_cell_length_a     6.21128
_cell_length_b     8.12311
_cell_length_c     8.20418
_cell_angle_alpha  105.54381
_cell_angle_beta   101.38930
_cell_angle_gamma  103.86213
_cell_volume       371.72647
_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 0.82388 0.03764 0.33231 1.00000
  Nd2 Nd 0.76257 0.26812 0.84281 1.00000
  Nd3 Nd 0.26244 0.49066 0.64632 1.00000
  Nd4 Nd 0.17612 0.96236 0.66769 1.00000
  Nd5 Nd 0.23743 0.73188 0.15719 1.00000
  Nd6 Nd 0.73756 0.50934 0.35368 1.00000
  Al1 Al 0.57550 0.87878 0.90588 1.00000
  Al2 Al 0.42450 0.12122 0.09412 1.00000
  Al3 Al 0.14616 0.33693 0.22814 1.00000
  Al4 Al 0.60945 0.83228 0.57979 1.00000
  Al5 Al 0.68678 0.64345 0.03881 1.00000
  Al6 Al 0.85384 0.66307 0.77186 1.00000
  Al7 Al 0.39055 0.16772 0.42021 1.00000
  Al8 Al 0.31322 0.35655 0.96119 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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