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Nd(Al2Zn)2

Alexandria ALEX

Alex-ID: agm003461981 · Space group: Cmmm (#65)

Basic Information

Formula
Nd(Al2Zn)2
Alex-ID
agm003461981
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
130.71
ų
Cell a
4.2130
Å
Cell b
4.2348
Å
Cell c
7.6259
Å
α angle
106.12
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(Al2Zn)2
Nd
1.00 · 14.3%
Al
4.00 · 57.1%
Zn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0665
eV/atom
Formation energy
-0.2434
eV/atom
Corrected total energy
-24.0149
eV
Raw total energy
-24.0149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_87_spg65

Decomposition

Nd(AlZn)2 Al

Computed at

2022-02-16 00:08:08.506215

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: agm003461981).

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 agm003461981
data_agm003461981
_cell_length_a     4.21300
_cell_length_b     4.23478
_cell_length_c     7.62592
_cell_angle_alpha  106.12041
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       130.70528
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.81559 0.63119 1.00000
  Al2 Al 0.00000 0.68618 0.37235 1.00000
  Al3 Al 0.50000 0.18441 0.36881 1.00000
  Al4 Al 0.00000 0.31382 0.62765 1.00000
  Zn1 Zn 0.50000 0.58344 0.16688 1.00000
  Zn2 Zn 0.50000 0.41656 0.83312 1.00000
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