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Nd2Al4Zn3Cd

Alexandria ALEX

Alex-ID: agm004524751 · Space group: P-4m2 (#115)

Basic Information

Formula
Nd2Al4Zn3Cd
Alex-ID
agm004524751
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
201.71
ų
Cell a
4.2977
Å
Cell b
4.2977
Å
Cell c
10.9210
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Al4Zn3Cd
Nd
2.00 · 20.0%
Al
4.00 · 40.0%
Zn
3.00 · 30.0%
Cd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0291
eV/atom
Formation energy
-0.3799
eV/atom
Corrected total energy
-33.0839
eV
Raw total energy
-33.0839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
1.6086
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

NdCd11 NdAl3 Nd11Cd45 Nd(AlZn)2

Computed at

2022-06-21 01:44:39.413741

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: agm004524751).

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 agm004524751
data_agm004524751
_cell_length_a     4.29767
_cell_length_b     4.29767
_cell_length_c     10.92103
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       201.71130
_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 0.50000 0.00000 0.24441 1.00000
  Nd2 Nd 0.00000 0.50000 0.75559 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.64287 1.00000
  Al4 Al 0.00000 0.50000 0.35713 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.50000 0.00000 0.86717 1.00000
  Zn3 Zn 0.00000 0.50000 0.13283 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
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