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Nd8ZnCu2

Alexandria ALEX

Alex-ID: agm006017129 · Space group: C2/m (#12)

Basic Information

Formula
Nd8ZnCu2
Alex-ID
agm006017129
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.56
ų
Cell a
5.5772
Å
Cell b
8.2029
Å
Cell c
8.2029
Å
α angle
115.04
°
β angle
99.50
°
γ angle
99.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8ZnCu2
Zn
1.00 · 9.1%
Nd
8.00 · 72.7%
Cu
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1475
eV/atom
Formation energy
0.0367
eV/atom
Corrected total energy
-47.3734
eV
Raw total energy
-47.3734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
16.9469
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C8_17_spg12

Decomposition

Nd2Zn Nd NdCu

Computed at

2023-10-12 14:54:21.173706

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: agm006017129).

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 agm006017129
data_agm006017129
_cell_length_a     5.57723
_cell_length_b     8.20287
_cell_length_c     8.20287
_cell_angle_alpha  115.04213
_cell_angle_beta   99.49503
_cell_angle_gamma  99.49504
_cell_volume       323.55820
_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
  Zn1 Zn 0.00286 0.00308 0.00308 1.00000
  Nd1 Nd 0.57996 0.32709 0.08349 1.00000
  Nd2 Nd 0.57996 0.08349 0.32709 1.00000
  Nd3 Nd 0.18714 0.39107 0.39107 1.00000
  Nd4 Nd 0.99974 0.23943 0.76676 1.00000
  Nd5 Nd 0.99974 0.76676 0.23943 1.00000
  Nd6 Nd 0.81244 0.61501 0.61501 1.00000
  Nd7 Nd 0.41905 0.92255 0.67911 1.00000
  Nd8 Nd 0.41905 0.67911 0.92255 1.00000
  Cu1 Cu 0.49986 0.69460 0.31174 1.00000
  Cu2 Cu 0.49986 0.31174 0.69460 1.00000
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