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Nd2ZnCu2

Alexandria ALEX

Alex-ID: agm040492633 · Space group: Cmmm (#65)

Basic Information

Formula
Nd2ZnCu2
Alex-ID
agm040492633
Elements
3
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
109.71
ų
Cell a
7.3764
Å
Cell b
7.3764
Å
Cell c
3.7069
Å
α angle
90.00
°
β angle
90.00
°
γ angle
147.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2ZnCu2
Nd
2.00 · 40.0%
Zn
1.00 · 20.0%
Cu
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-0.2005
eV/atom
Corrected total energy
-20.1453
eV
Raw total energy
-20.1453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
4.3809
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_114_spg10

Decomposition

NdZn NdCu2

Computed at

2025-04-16 00:21:35

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: agm040492633).

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 agm040492633
data_agm040492633
_cell_length_a     7.37637
_cell_length_b     7.37637
_cell_length_c     3.70686
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  147.04855
_cell_volume       109.70697
_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 0.37546 0.62454 0.50000 1.00000
  Nd2 Nd 0.62454 0.37546 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.79967 0.20033 0.00000 1.00000
  Cu2 Cu 0.20033 0.79967 0.00000 1.00000
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