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Nd11Zn9Cu4

Alexandria ALEX

Alex-ID: agm005728124 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Nd11Zn9Cu4
Alex-ID
agm005728124
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
568.85
ų
Cell a
3.7076
Å
Cell b
12.8927
Å
Cell c
12.8927
Å
α angle
112.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd11Zn9Cu4
Nd
11.00 · 45.8%
Zn
9.00 · 37.5%
Cu
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
-0.2340
eV/atom
Corrected total energy
-86.2567
eV
Raw total energy
-86.2567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.1185
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B9C11_1_spg65

Decomposition

NdZn NdCu2

Computed at

2023-07-10 21:57:11.577931

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: agm005728124).

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 agm005728124
data_agm005728124
_cell_length_a     3.70759
_cell_length_b     12.89268
_cell_length_c     12.89268
_cell_angle_alpha  112.62450
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       568.85415
_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 0.58855 0.93480 1.00000
  Nd2 Nd 0.00000 0.41145 0.06520 1.00000
  Nd3 Nd 0.00000 0.93480 0.58855 1.00000
  Nd4 Nd 0.00000 0.06520 0.41145 1.00000
  Nd5 Nd 0.00000 0.63155 0.36845 1.00000
  Nd6 Nd 0.00000 0.36845 0.63155 1.00000
  Nd7 Nd 0.00000 0.83045 0.16955 1.00000
  Nd8 Nd 0.00000 0.16955 0.83045 1.00000
  Nd9 Nd 0.00000 0.00000 0.00000 1.00000
  Nd10 Nd 0.00000 0.70956 0.70956 1.00000
  Nd11 Nd 0.00000 0.29044 0.29044 1.00000
  Zn1 Zn 0.50000 0.63007 0.16492 1.00000
  Zn2 Zn 0.50000 0.36993 0.83508 1.00000
  Zn3 Zn 0.50000 0.16492 0.63007 1.00000
  Zn4 Zn 0.50000 0.83508 0.36993 1.00000
  Zn5 Zn 0.50000 0.78574 0.93015 1.00000
  Zn6 Zn 0.50000 0.21426 0.06985 1.00000
  Zn7 Zn 0.50000 0.93015 0.78574 1.00000
  Zn8 Zn 0.50000 0.06985 0.21426 1.00000
  Zn9 Zn 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.50000 0.55181 0.75004 1.00000
  Cu2 Cu 0.50000 0.44819 0.24996 1.00000
  Cu3 Cu 0.50000 0.75004 0.55181 1.00000
  Cu4 Cu 0.50000 0.24996 0.44819 1.00000
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