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Nd3Al3Zn

Alexandria ALEX

Alex-ID: agm045548596 · Space group: Imm2 (#44)

Basic Information

Formula
Nd3Al3Zn
Alex-ID
agm045548596
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
174.44
ų
Cell a
10.5257
Å
Cell b
10.5257
Å
Cell c
10.5257
Å
α angle
159.24
°
β angle
155.02
°
γ angle
32.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Al3Zn
Nd
3.00 · 42.9%
Al
3.00 · 42.9%
Zn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0410
eV/atom
Formation energy
-0.3700
eV/atom
Corrected total energy
-29.4217
eV
Raw total energy
-29.4217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0719
eV
DOS at Fermi level
6.5787
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C3_76_spg44

Decomposition

NdAl NdAl2 NdZn

Computed at

2025-06-07 12:08:23

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: agm045548596).

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 agm045548596
data_agm045548596
_cell_length_a     10.52571
_cell_length_b     10.52571
_cell_length_c     10.52571
_cell_angle_alpha  159.23579
_cell_angle_beta   155.02169
_cell_angle_gamma  32.69955
_cell_volume       174.43584
_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 0.69127 0.19127 0.50000 1.00000
  Nd2 Nd 0.30770 0.80770 0.50000 1.00000
  Nd3 Nd 0.00001 0.00001 0.00000 1.00000
  Al1 Al 0.86465 0.36465 0.50000 1.00000
  Al2 Al 0.13428 0.63428 0.50000 1.00000
  Al3 Al 0.43643 0.43643 0.00000 1.00000
  Zn1 Zn 0.56558 0.56558 0.00000 1.00000
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