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NdAl7Cu3

Alexandria ALEX

Alex-ID: agm023617618 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
NdAl7Cu3
Alex-ID
agm023617618
Elements
3
Sites
22
Space group
R-3c (#167)
Crystal system
trigonal
Volume
368.20
ų
Cell a
8.2368
Å
Cell b
8.2368
Å
Cell c
8.2368
Å
α angle
57.04
°
β angle
57.04
°
γ angle
57.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdAl7Cu3
Nd
2.00 · 9.1%
Al
14.00 · 63.6%
Cu
6.00 · 27.3%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.2920
eV/atom
Corrected total energy
-93.3655
eV
Raw total energy
-93.3655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4108
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_46_spg167

Decomposition

NdAl3Cu Nd(Al2Cu)4 Al

Computed at

2025-02-26 16:15:05

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: agm023617618).

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 agm023617618
data_agm023617618
_cell_length_a     8.23684
_cell_length_b     8.23684
_cell_length_c     8.23684
_cell_angle_alpha  57.04059
_cell_angle_beta   57.04059
_cell_angle_gamma  57.04059
_cell_volume       368.19561
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.14791 0.92457 0.33859 1.00000
  Al2 Al 0.92457 0.33859 0.14791 1.00000
  Al3 Al 0.33859 0.14791 0.92457 1.00000
  Al4 Al 0.16141 0.57543 0.35209 1.00000
  Al5 Al 0.57543 0.35209 0.16141 1.00000
  Al6 Al 0.35209 0.16141 0.57543 1.00000
  Al7 Al 0.85209 0.07543 0.66141 1.00000
  Al8 Al 0.07543 0.66141 0.85209 1.00000
  Al9 Al 0.75000 0.75000 0.75000 1.00000
  Al10 Al 0.25000 0.25000 0.25000 1.00000
  Al11 Al 0.64791 0.83859 0.42457 1.00000
  Al12 Al 0.42457 0.64791 0.83859 1.00000
  Al13 Al 0.83859 0.42457 0.64791 1.00000
  Al14 Al 0.66141 0.85209 0.07543 1.00000
  Cu1 Cu 0.57365 0.25000 0.92635 1.00000
  Cu2 Cu 0.25000 0.92635 0.57365 1.00000
  Cu3 Cu 0.92635 0.57365 0.25000 1.00000
  Cu4 Cu 0.42635 0.75000 0.07365 1.00000
  Cu5 Cu 0.75000 0.07365 0.42635 1.00000
  Cu6 Cu 0.07365 0.42635 0.75000 1.00000
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