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Nd2ZnCu5

Alexandria ALEX

Alex-ID: agm005991785 · Space group: Cmcm (#63)

Basic Information

Formula
Nd2ZnCu5
Alex-ID
agm005991785
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
292.50
ų
Cell a
4.2196
Å
Cell b
8.0214
Å
Cell c
8.9574
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2ZnCu5
Nd
4.00 · 25.0%
Zn
2.00 · 12.5%
Cu
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0490
eV/atom
Formation energy
-0.1360
eV/atom
Corrected total energy
-65.4207
eV
Raw total energy
-65.4207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0377
eV
DOS at Fermi level
8.0517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_146_spg63

Decomposition

NdZn2Cu3 NdCu5 NdCu2

Computed at

2023-08-24 11:02:36

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: agm005991785).

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 agm005991785
data_agm005991785
_cell_length_a     4.21956
_cell_length_b     8.02137
_cell_length_c     8.95743
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.24931
_cell_volume       292.50410
_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 0.79038 0.58075 0.75000 1.00000
  Nd2 Nd 0.20962 0.41925 0.25000 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Nd4 Nd 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.43962 0.87923 0.75000 1.00000
  Zn2 Zn 0.56038 0.12077 0.25000 1.00000
  Cu1 Cu 0.17781 0.35563 0.88689 1.00000
  Cu2 Cu 0.82219 0.64437 0.11311 1.00000
  Cu3 Cu 0.17781 0.35563 0.61311 1.00000
  Cu4 Cu 0.82219 0.64437 0.38689 1.00000
  Cu5 Cu 0.34421 0.68842 0.98018 1.00000
  Cu6 Cu 0.65579 0.31158 0.01982 1.00000
  Cu7 Cu 0.34421 0.68842 0.51982 1.00000
  Cu8 Cu 0.65579 0.31158 0.48018 1.00000
  Cu9 Cu 0.59965 0.19929 0.75000 1.00000
  Cu10 Cu 0.40035 0.80071 0.25000 1.00000
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