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NdZr3Al8

Alexandria ALEX

Alex-ID: agm003587482 · Space group: R3m (#160)

Basic Information

Formula
NdZr3Al8
Alex-ID
agm003587482
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
224.96
ų
Cell a
5.4067
Å
Cell b
5.4067
Å
Cell c
9.4183
Å
α angle
73.32
°
β angle
73.32
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdZr3Al8
Nd
1.00 · 8.3%
Zr
3.00 · 25.0%
Al
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-0.4906
eV/atom
Corrected total energy
-66.2680
eV
Raw total energy
-66.2680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2767
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

NdAl2 ZrAl2

Computed at

2022-04-03 08:38:01.564386

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: agm003587482).

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 agm003587482
data_agm003587482
_cell_length_a     5.40670
_cell_length_b     5.40670
_cell_length_c     9.41831
_cell_angle_alpha  73.31968
_cell_angle_beta   73.31968
_cell_angle_gamma  60.00000
_cell_volume       224.95766
_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 0.87487 0.87487 0.37540 1.00000
  Zr1 Zr 0.37585 0.37585 0.87245 1.00000
  Zr2 Zr 0.00135 0.00135 0.99596 1.00000
  Zr3 Zr 0.49626 0.49626 0.51123 1.00000
  Al1 Al 0.94186 0.43951 0.17911 1.00000
  Al2 Al 0.43300 0.93653 0.69395 1.00000
  Al3 Al 0.43951 0.43951 0.17911 1.00000
  Al4 Al 0.93653 0.93653 0.69395 1.00000
  Al5 Al 0.18683 0.18683 0.43951 1.00000
  Al6 Al 0.68791 0.68791 0.93628 1.00000
  Al7 Al 0.43951 0.94186 0.17911 1.00000
  Al8 Al 0.93653 0.43300 0.69395 1.00000
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