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NdAl4Zn

Alexandria ALEX

Alex-ID: agm002196367 · Space group: Cmcm (#63)

Basic Information

Formula
NdAl4Zn
Alex-ID
agm002196367
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
232.76
ų
Cell a
4.1803
Å
Cell b
6.8710
Å
Cell c
8.3546
Å
α angle
90.00
°
β angle
104.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdAl4Zn
Zn
2.00 · 16.7%
Nd
2.00 · 16.7%
Al
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0802
eV/atom
Formation energy
-0.2484
eV/atom
Corrected total energy
-45.0464
eV
Raw total energy
-45.0463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8842
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_5_spg63

Decomposition

NdAl3 Nd(AlZn)2 Al

Computed at

2018-07-16 14:05:34

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: agm002196367).

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 agm002196367
data_agm002196367
_cell_length_a     4.18034
_cell_length_b     6.87101
_cell_length_c     8.35464
_cell_angle_alpha  90.00000
_cell_angle_beta   104.08365
_cell_angle_gamma  90.00000
_cell_volume       232.75872
_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 0.26302 0.25000 0.52382 1.00000
  Zn2 Zn 0.73698 0.75000 0.47618 1.00000
  Nd1 Nd 0.38869 0.75000 0.77766 1.00000
  Nd2 Nd 0.61131 0.25000 0.22234 1.00000
  Al1 Al 0.82533 0.06074 0.64946 1.00000
  Al2 Al 0.17467 0.93926 0.35054 1.00000
  Al3 Al 0.17467 0.56074 0.35054 1.00000
  Al4 Al 0.82533 0.43926 0.64946 1.00000
  Al5 Al 0.00000 0.50000 0.00000 1.00000
  Al6 Al 0.00000 0.00000 0.00000 1.00000
  Al7 Al 0.42231 0.25000 0.84520 1.00000
  Al8 Al 0.57769 0.75000 0.15480 1.00000
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